#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:27:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180080 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/26/7052657.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7052657
loop_
_publ_author_name
'Borta, Ana'
'Jeanneau, Erwann'
'Chumakov, Yuri'
'Luneau, Dominique'
'Ungur, Liviu'
'Chibotaru, Liviu F.'
'Wernsdorfer, Wolfgang'
_publ_section_related_literature
;
?
;
_publ_section_title
;
 Synthesis, structure, magnetism and theoretical study of a series of
 complexes with a decanuclear core [Ln(iii)2Cu(ii)8] (Ln = Y, Gd, Tb,
 Dy)
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1270
_journal_paper_doi               10.1039/c0nj00931h
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety         'C60 H52 Cl6 Cu8 N12 O16 Tb2,(H2 O)9.3'
_chemical_formula_sum            'C60 H70.6 Cl6 Cu8 N12 O25.3 Tb2'
_chemical_formula_weight         2403.60
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-02-01
_audit_creation_method           CRYSTALS_ver_14.11
_cell_angle_alpha                90
_cell_angle_beta                 96.53(3)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   16.717(3)
_cell_length_b                   19.241(4)
_cell_length_c                   45.634(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     14583(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.089
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            100517
_diffrn_reflns_theta_full        25.944
_diffrn_reflns_theta_max         25.944
_diffrn_reflns_theta_min         0.898
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.365
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7086
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_platon_squeeze_details
;
;
_refine_diff_density_max         2.25
_refine_diff_density_min         -3.13
_refine_ls_extinction_coef       88(19)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0283
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1406
_refine_ls_number_reflns         25509
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.0021767
_refine_ls_shift/su_mean         0.0000348
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
26.5 33.1 10.8
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1817
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1817
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              56
_reflns_limit_l_min              0
_reflns_number_gt                14273
_reflns_number_total             25626
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.52
_oxford_diffrn_Wilson_scale      106.40
_oxford_refine_ls_r_factor_ref   0.1081
_oxford_refine_ls_scale          0.09335(3)
_oxford_reflns_number_all        25509
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title sad
_cod_data_source_file            c0nj00931h.txt
_cod_data_source_block           CuTb
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               7052657
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
CONT EXTPARAM
RIDE C ( 1,X'S) H ( 1,X'S)
RIDE C ( 2,X'S) H ( 2,X'S)
RIDE C ( 3,X'S) H ( 3,X'S)
RIDE C ( 4,X'S) H ( 4,X'S)
RIDE C ( 6,X'S) H ( 6,X'S)
RIDE C ( 7,X'S) H ( 7,X'S)
RIDE C ( 8,X'S) H ( 8,X'S)
RIDE C ( 9,X'S) H ( 9,X'S)
RIDE C ( 11,X'S) H ( 11,X'S)
RIDE C ( 12,X'S) H ( 12,X'S)
RIDE C ( 13,X'S) H ( 13,X'S)
RIDE C ( 14,X'S) H ( 14,X'S)
RIDE C ( 16,X'S) H ( 16,X'S)
RIDE C ( 17,X'S) H ( 17,X'S)
RIDE C ( 18,X'S) H ( 18,X'S)
RIDE C ( 19,X'S) H ( 19,X'S)
RIDE C ( 21,X'S) H ( 21,X'S)
RIDE C ( 22,X'S) H ( 22,X'S)
RIDE C ( 23,X'S) H ( 23,X'S)
RIDE C ( 24,X'S) H ( 24,X'S)
RIDE C ( 26,X'S) H ( 26,X'S)
RIDE C ( 27,X'S) H ( 27,X'S)
RIDE C ( 28,X'S) H ( 28,X'S)
RIDE C ( 29,X'S) H ( 29,X'S)
RIDE C ( 31,X'S) H ( 31,X'S)
RIDE C ( 32,X'S) H ( 32,X'S)
RIDE C ( 33,X'S) H ( 33,X'S)
RIDE C ( 34,X'S) H ( 34,X'S)
RIDE C ( 36,X'S) H ( 36,X'S)
RIDE C ( 37,X'S) H ( 37,X'S)
RIDE C ( 38,X'S) H ( 38,X'S)
RIDE C ( 39,X'S) H ( 39,X'S)
RIDE C ( 41,X'S) H ( 41,X'S)
RIDE C ( 42,X'S) H ( 42,X'S)
RIDE C ( 43,X'S) H ( 43,X'S)
RIDE C ( 44,X'S) H ( 44,X'S)
RIDE C ( 46,X'S) H ( 46,X'S)
RIDE C ( 47,X'S) H ( 47,X'S)
RIDE C ( 48,X'S) H ( 48,X'S)
RIDE C ( 49,X'S) H ( 49,X'S)
RIDE C ( 51,X'S) H ( 51,X'S)
RIDE C ( 52,X'S) H ( 52,X'S)
RIDE C ( 53,X'S) H ( 53,X'S)
RIDE C ( 54,X'S) H ( 54,X'S)
RIDE C ( 56,X'S) H ( 56,X'S)
RIDE C ( 57,X'S) H ( 57,X'S)
RIDE C ( 58,X'S) H ( 58,X'S)
RIDE C ( 59,X'S) H ( 59,X'S)
RIDE C ( 61,X'S) H ( 61,X'S)
RIDE C ( 62,X'S) H ( 62,X'S)
RIDE C ( 63,X'S) H ( 63,X'S)
RIDE C ( 64,X'S) H ( 64,X'S)
RIDE C ( 66,X'S) H ( 66,X'S)
RIDE C ( 67,X'S) H ( 67,X'S)
RIDE C ( 68,X'S) H ( 68,X'S)
RIDE C ( 69,X'S) H ( 69,X'S)
RIDE C ( 71,X'S) H ( 71,X'S)
RIDE C ( 72,X'S) H ( 72,X'S)
RIDE C ( 73,X'S) H ( 73,X'S)
RIDE C ( 74,X'S) H ( 74,X'S)
RIDE C ( 76,X'S) H ( 76,X'S)
RIDE C ( 77,X'S) H ( 77,X'S)
RIDE C ( 78,X'S) H ( 78,X'S)
RIDE C ( 79,X'S) H ( 79,X'S)
RIDE C ( 81,X'S) H ( 81,X'S)
RIDE C ( 82,X'S) H ( 82,X'S)
RIDE C ( 83,X'S) H ( 83,X'S)
RIDE C ( 84,X'S) H ( 84,X'S)
RIDE C ( 86,X'S) H ( 86,X'S)
RIDE C ( 87,X'S) H ( 87,X'S)
RIDE C ( 88,X'S) H ( 88,X'S)
RIDE C ( 89,X'S) H ( 89,X'S)
RIDE O ( 24,X'S) H ( 242,X'S) H ( 241,X'S)
RIDE O ( 15,X'S) H ( 151,X'S) H ( 152,X'S)
RIDE O ( 16,X'S) H ( 162,X'S) H ( 161,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
U(IJ)'S 0.0, 0.005000 = O(15) TO O(16)
END
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.55210(11) -0.06927(9) 0.22825(4) 0.0436 1.0000 Uani . . . . . .
Cu2 Cu 0.48045(11) -0.04690(9) 0.28571(3) 0.0440 1.0000 Uani . . . . . .
Cu3 Cu 0.51772(11) 0.16981(9) 0.20589(3) 0.0424 1.0000 Uani . . . . . .
Cu4 Cu 0.44829(11) 0.19208(9) 0.26386(4) 0.0461 1.0000 Uani . . . . . .
Cu5 Cu 0.50467(12) 0.01585(9) 0.14922(4) 0.0487 1.0000 Uani . . . . . .
Cu6 Cu 0.67497(12) 0.04488(10) 0.18404(4) 0.0499 1.0000 Uani . . . . . .
Cu7 Cu 0.31356(11) 0.08045(10) 0.30548(4) 0.0506 1.0000 Uani . . . . . .
Cu8 Cu 0.48292(12) 0.10216(10) 0.34217(4) 0.0493 1.0000 Uani . . . . . .
Cu9 Cu 0.86332(11) -0.01407(10) 0.53065(4) 0.0486 1.0000 Uani . . . . . .
Cu10 Cu 1.00623(12) 0.12490(9) 0.46787(4) 0.0490 1.0000 Uani . . . . . .
Cu11 Cu 0.78300(12) 0.11907(10) 0.47184(4) 0.0499 1.0000 Uani . . . . . .
Cu12 Cu 0.87308(12) 0.19164(10) 0.52808(4) 0.0519 1.0000 Uani . . . . . .
Tb1 Tb 0.39497(4) 0.04360(3) 0.226046(13) 0.0354 1.0000 Uani . . . . . .
Tb2 Tb 0.60309(4) 0.07886(3) 0.265813(13) 0.0370 1.0000 Uani . . . . . .
Tb3 Tb 0.94257(4) -0.04331(4) 0.467225(13) 0.0385 1.0000 Uani . . . . . .
Cl1 Cl 0.5182(3) -0.1559(2) 0.26420(9) 0.0595 1.0000 Uani . . . . . .
Cl2 Cl 0.4874(3) 0.27879(19) 0.22871(9) 0.0585 1.0000 Uani . . . . . .
Cl3 Cl 0.7497(3) 0.1028(2) 0.29275(10) 0.0683 1.0000 Uani . . . . . .
Cl4 Cl 0.2487(3) 0.0182(2) 0.19981(11) 0.0754 1.0000 Uani . . . . . .
Cl5 Cl 0.5580(3) -0.0032(2) 0.10020(9) 0.0759 1.0000 Uani . . . . . .
Cl6 Cl 0.4256(4) 0.1197(3) 0.39054(10) 0.0858 1.0000 Uani . . . . . .
Cl7 Cl 0.8714(4) -0.1232(3) 0.55703(13) 0.0939 1.0000 Uani . . . . . .
Cl8 Cl 0.8600(3) -0.1036(2) 0.42164(9) 0.0716 1.0000 Uani . . . . . .
Cl9 Cl 0.7677(3) 0.2847(3) 0.52925(11) 0.0840 1.0000 Uani . . . . . .
C1 C 0.6126(11) -0.1986(8) 0.2037(4) 0.0677 1.0000 Uani . . . . . .
C2 C 0.6344(12) -0.2377(10) 0.1828(5) 0.0839 1.0000 Uani . . . . . .
C3 C 0.6458(15) -0.2074(10) 0.1549(5) 0.0961 1.0000 Uani . . . . . .
C4 C 0.6342(11) -0.1368(10) 0.1522(4) 0.0687 1.0000 Uani . . . . . .
C5 C 0.6108(10) -0.0998(8) 0.1757(3) 0.0530 1.0000 Uani . . . . . .
C6 C 0.5510(11) 0.2720(7) 0.1605(3) 0.0578 1.0000 Uani . . . . . .
C7 C 0.5760(13) 0.2923(10) 0.1346(4) 0.0806 1.0000 Uani . . . . . .
C8 C 0.6021(14) 0.2429(10) 0.1170(4) 0.0808 1.0000 Uani . . . . . .
C9 C 0.6021(13) 0.1734(10) 0.1248(4) 0.0786 1.0000 Uani . . . . . .
C10 C 0.5779(10) 0.1574(8) 0.1520(3) 0.0510 1.0000 Uani . . . . . .
C11 C 0.3999(11) 0.3208(10) 0.2903(4) 0.0655 1.0000 Uani . . . . . .
C12 C 0.3703(13) 0.3635(11) 0.3102(5) 0.0833 1.0000 Uani . . . . . .
C13 C 0.3509(14) 0.3274(13) 0.3358(5) 0.1025 1.0000 Uani . . . . . .
C14 C 0.3585(12) 0.2577(10) 0.3401(4) 0.0760 1.0000 Uani . . . . . .
C15 C 0.3833(10) 0.2218(9) 0.3157(4) 0.0577 1.0000 Uani . . . . . .
C16 C 0.4441(12) -0.1511(9) 0.3293(4) 0.0738 1.0000 Uani . . . . . .
C17 C 0.4068(16) -0.1746(11) 0.3523(5) 0.0992 1.0000 Uani . . . . . .
C18 C 0.3620(15) -0.1281(12) 0.3668(4) 0.0889 1.0000 Uani . . . . . .
C19 C 0.3624(14) -0.0590(11) 0.3598(4) 0.0859 1.0000 Uani . . . . . .
C20 C 0.4039(10) -0.0378(9) 0.3364(3) 0.0555 1.0000 Uani . . . . . .
C21 C 0.4091(11) -0.1059(9) 0.1261(4) 0.0708 1.0000 Uani . . . . . .
C22 C 0.3657(13) -0.1660(12) 0.1284(5) 0.0943 1.0000 Uani . . . . . .
C23 C 0.3534(12) -0.1895(11) 0.1563(4) 0.0821 1.0000 Uani . . . . . .
C24 C 0.3764(11) -0.1487(8) 0.1809(3) 0.0603 1.0000 Uani . . . . . .
C25 C 0.4176(9) -0.0882(8) 0.1771(3) 0.0514 1.0000 Uani . . . . . .
C26 C 0.3761(13) 0.0828(10) 0.1087(4) 0.0783 1.0000 Uani . . . . . .
C27 C 0.3080(12) 0.1168(11) 0.1020(4) 0.0747 1.0000 Uani . . . . . .
C28 C 0.2755(12) 0.1529(11) 0.1224(5) 0.0819 1.0000 Uani . . . . . .
C29 C 0.3121(11) 0.1527(9) 0.1513(4) 0.0683 1.0000 Uani . . . . . .
C30 C 0.3819(10) 0.1136(8) 0.1578(4) 0.0569 1.0000 Uani . . . . . .
C31 C 0.8291(10) -0.0289(11) 0.2025(4) 0.0737 1.0000 Uani . . . . . .
C32 C 0.8828(13) -0.0629(13) 0.2205(7) 0.1063 1.0000 Uani . . . . . .
C33 C 0.8594(15) -0.0829(13) 0.2484(7) 0.1078 1.0000 Uani . . . . . .
C34 C 0.7865(11) -0.0678(9) 0.2553(5) 0.0729 1.0000 Uani . . . . . .
C35 C 0.7317(9) -0.0301(8) 0.2353(4) 0.0539 1.0000 Uani . . . . . .
C36 C 0.7964(13) 0.1592(11) 0.1816(6) 0.0989 1.0000 Uani . . . . . .
C37 C 0.8319(14) 0.2187(13) 0.1897(5) 0.1045 1.0000 Uani . . . . . .
C38 C 0.7964(14) 0.2577(11) 0.2121(5) 0.0929 1.0000 Uani . . . . . .
C39 C 0.7335(11) 0.2316(10) 0.2248(4) 0.0698 1.0000 Uani . . . . . .
C40 C 0.7001(8) 0.1671(6) 0.2153(3) 0.0423 1.0000 Uani . . . . . .
C41 C 0.5682(10) 0.2270(9) 0.3664(3) 0.0598 1.0000 Uani . . . . . .
C42 C 0.6121(11) 0.2853(8) 0.3662(4) 0.0680 1.0000 Uani . . . . . .
C43 C 0.6408(12) 0.3050(9) 0.3398(4) 0.0713 1.0000 Uani . . . . . .
C44 C 0.6245(10) 0.2659(8) 0.3157(4) 0.0590 1.0000 Uani . . . . . .
C45 C 0.5792(9) 0.2065(7) 0.3169(3) 0.0487 1.0000 Uani . . . . . .
C46 C 0.5983(11) 0.0201(10) 0.3839(3) 0.0674 1.0000 Uani . . . . . .
C47 C 0.6574(14) -0.0247(10) 0.3911(4) 0.0868 1.0000 Uani . . . . . .
C48 C 0.6926(13) -0.0576(12) 0.3702(4) 0.0872 1.0000 Uani . . . . . .
C49 C 0.6675(11) -0.0461(10) 0.3404(4) 0.0714 1.0000 Uani . . . . . .
C50 C 0.6053(9) 0.0007(8) 0.3340(3) 0.0500 1.0000 Uani . . . . . .
C51 C 0.1644(12) 0.1597(11) 0.2870(4) 0.0800 1.0000 Uani . . . . . .
C52 C 0.1154(13) 0.1950(13) 0.2671(6) 0.1006 1.0000 Uani . . . . . .
C53 C 0.1404(14) 0.2109(11) 0.2388(6) 0.0948 1.0000 Uani . . . . . .
C54 C 0.2135(12) 0.1930(10) 0.2333(4) 0.0770 1.0000 Uani . . . . . .
C55 C 0.2668(9) 0.1569(7) 0.2544(3) 0.0473 1.0000 Uani . . . . . .
C56 C 0.1878(12) -0.0288(11) 0.3021(3) 0.0760 1.0000 Uani . . . . . .
C57 C 0.1577(13) -0.0933(11) 0.2961(4) 0.0812 1.0000 Uani . . . . . .
C58 C 0.2007(13) -0.1362(10) 0.2786(4) 0.0826 1.0000 Uani . . . . . .
C59 C 0.2669(11) -0.1120(10) 0.2682(3) 0.0631 1.0000 Uani . . . . . .
C60 C 0.2954(8) -0.0447(8) 0.2754(3) 0.0429 1.0000 Uani . . . . . .
C61 C 0.7113(11) -0.0118(11) 0.5579(4) 0.0693 1.0000 Uani . . . . . .
C62 C 0.6422(10) 0.0169(11) 0.5651(4) 0.0648 1.0000 Uani . . . . . .
C63 C 0.6244(10) 0.0854(12) 0.5563(4) 0.0757 1.0000 Uani . . . . . .
C64 C 0.6732(10) 0.1210(10) 0.5408(4) 0.0643 1.0000 Uani . . . . . .
C65 C 0.7431(9) 0.0879(8) 0.5321(3) 0.0482 1.0000 Uani . . . . . .
C66 C 0.9967(14) 0.2571(9) 0.4367(4) 0.0859 1.0000 Uani . . . . . .
C67 C 0.9636(16) 0.3214(12) 0.4305(6) 0.1249 1.0000 Uani . . . . . .
C68 C 0.8948(16) 0.3428(12) 0.4421(5) 0.1048 1.0000 Uani . . . . . .
C69 C 0.8628(13) 0.3008(11) 0.4611(4) 0.0803 1.0000 Uani . . . . . .
C70 C 0.8967(11) 0.2326(8) 0.4662(3) 0.0576 1.0000 Uani . . . . . .
C71 C 0.8588(12) 0.1972(10) 0.5920(3) 0.0686 1.0000 Uani . . . . . .
C72 C 0.8576(15) 0.1706(11) 0.6199(4) 0.0921 1.0000 Uani . . . . . .
C73 C 0.8856(15) 0.1055(11) 0.6257(4) 0.0905 1.0000 Uani . . . . . .
C74 C 0.9171(11) 0.0679(10) 0.6038(4) 0.0685 1.0000 Uani . . . . . .
C75 C 0.9135(10) 0.0963(8) 0.5761(3) 0.0491 1.0000 Uani . . . . . .
C76 C 0.9759(14) 0.3137(10) 0.5427(4) 0.0798 1.0000 Uani . . . . . .
C77 C 1.0465(14) 0.3517(11) 0.5438(5) 0.0860 1.0000 Uani . . . . . .
C78 C 1.1136(16) 0.3211(11) 0.5334(6) 0.1099 1.0000 Uani . . . . . .
C79 C 1.1101(11) 0.2569(9) 0.5244(5) 0.0741 1.0000 Uani . . . . . .
C80 C 1.0383(10) 0.2195(8) 0.5229(3) 0.0532 1.0000 Uani . . . . . .
C81 C 0.7439(10) 0.1482(9) 0.4070(4) 0.0627 1.0000 Uani . . . . . .
C82 C 0.7541(11) 0.1397(9) 0.3784(3) 0.0637 1.0000 Uani . . . . . .
C83 C 0.8236(11) 0.1053(9) 0.3713(3) 0.0642 1.0000 Uani . . . . . .
C84 C 0.8773(11) 0.0795(9) 0.3937(3) 0.0668 1.0000 Uani . . . . . .
C85 C 0.8633(9) 0.0879(7) 0.4223(3) 0.0425 1.0000 Uani . . . . . .
C86 C 0.6252(11) 0.0470(11) 0.4633(4) 0.0736 1.0000 Uani . . . . . .
C87 C 0.5763(14) -0.0067(15) 0.4647(6) 0.1092 1.0000 Uani . . . . . .
C88 C 0.6062(15) -0.0741(14) 0.4731(6) 0.1176 1.0000 Uani . . . . . .
C89 C 0.6915(11) -0.0789(11) 0.4788(4) 0.0806 1.0000 Uani . . . . . .
C90 C 0.7389(9) -0.0221(8) 0.4768(3) 0.0451 1.0000 Uani . . . . . .
O1 O 0.5089(5) -0.0039(5) 0.25132(18) 0.0387 1.0000 Uani . . . . . .
O2 O 0.4902(5) 0.1270(4) 0.23991(17) 0.0352 1.0000 Uani . . . . . .
O3 O 0.4428(6) -0.0485(5) 0.19980(19) 0.0434 1.0000 Uani . . . . . .
O4 O 0.4177(6) 0.1103(5) 0.18562(19) 0.0444 1.0000 Uani . . . . . .
O5 O 0.3377(6) 0.1368(5) 0.2500(2) 0.0459 1.0000 Uani . . . . . .
O6 O 0.3602(5) -0.0211(5) 0.26605(19) 0.0425 1.0000 Uani . . . . . .
O7 O 0.6599(6) -0.0143(5) 0.2414(2) 0.0446 1.0000 Uani . . . . . .
O8 O 0.6389(6) 0.1416(5) 0.22563(19) 0.0442 1.0000 Uani . . . . . .
O9 O 0.5557(6) 0.1677(5) 0.29378(19) 0.0450 1.0000 Uani . . . . . .
O10 O 0.5732(6) 0.0136(5) 0.30641(19) 0.0462 1.0000 Uani . . . . . .
O11 O 0.5977(6) -0.0309(5) 0.17357(19) 0.0445 1.0000 Uani . . . . . .
O12 O 0.5819(6) 0.0922(5) 0.1621(2) 0.0511 1.0000 Uani . . . . . .
O13 O 0.3930(6) 0.1527(5) 0.3178(2) 0.0530 1.0000 Uani . . . . . .
O14 O 0.4039(6) 0.0282(6) 0.3276(2) 0.0544 1.0000 Uani . . . . . .
O15 O 0.7306(13) 0.0229(9) 0.1344(4) 0.1544 1.0000 Uani . U . . . .
O16 O 0.2488(13) 0.1015(9) 0.3540(4) 0.1546 1.0000 Uani . U . . . .
O17 O 0.9607(5) -0.0378(5) 0.51702(17) 0.0412 1.0000 Uani . . . . . .
O18 O 1.0327(6) 0.1540(5) 0.5131(2) 0.0510 1.0000 Uani . . . . . .
O19 O 0.9396(6) 0.0624(5) 0.55374(18) 0.0493 1.0000 Uani . . . . . .
O20 O 0.9132(6) 0.0644(5) 0.4446(2) 0.0527 1.0000 Uani . . . . . .
O21 O 0.8174(6) -0.0234(5) 0.48514(19) 0.0474 1.0000 Uani . . . . . .
O22 O 0.8657(6) 0.1877(5) 0.48406(19) 0.0459 1.0000 Uani . . . . . .
O23 O 0.7934(6) 0.1170(5) 0.5157(2) 0.0508 1.0000 Uani . . . . . .
O24 O 0.6758(11) 0.2154(9) 0.4718(4) 0.1345 1.0000 Uani . . . . . .
N1 N 0.5980(7) -0.1294(6) 0.2004(3) 0.0479 1.0000 Uani . . . . . .
N2 N 0.5524(8) 0.2045(6) 0.1698(2) 0.0477 1.0000 Uani . . . . . .
N3 N 0.4046(8) 0.2517(6) 0.2918(2) 0.0489 1.0000 Uani . . . . . .
N4 N 0.4411(8) -0.0831(7) 0.3209(3) 0.0518 1.0000 Uani . . . . . .
N5 N 0.4348(7) -0.0668(6) 0.1505(2) 0.0432 1.0000 Uani . . . . . .
N6 N 0.4144(8) 0.0785(7) 0.1371(2) 0.0545 1.0000 Uani . . . . . .
N7 N 0.7541(7) -0.0127(7) 0.2088(3) 0.0546 1.0000 Uani . . . . . .
N8 N 0.7318(8) 0.1315(7) 0.1946(3) 0.0541 1.0000 Uani . . . . . .
N9 N 0.5523(7) 0.1861(6) 0.3430(2) 0.0453 1.0000 Uani . . . . . .
N10 N 0.5692(8) 0.0357(7) 0.3548(2) 0.0530 1.0000 Uani . . . . . .
N11 N 0.2412(8) 0.1410(7) 0.2807(3) 0.0565 1.0000 Uani . . . . . .
N12 N 0.2574(8) -0.0050(7) 0.2926(3) 0.0539 1.0000 Uani . . . . . .
N13 N 0.7636(7) 0.0227(7) 0.5418(2) 0.0506 1.0000 Uani . . . . . .
N14 N 0.9644(9) 0.2140(7) 0.4544(3) 0.0602 1.0000 Uani . . . . . .
N15 N 0.8841(9) 0.1593(8) 0.5708(3) 0.0611 1.0000 Uani . . . . . .
N16 N 0.9721(9) 0.2471(7) 0.5318(3) 0.0569 1.0000 Uani . . . . . .
N17 N 0.7957(8) 0.1207(7) 0.4295(3) 0.0547 1.0000 Uani . . . . . .
N18 N 0.7070(8) 0.0417(8) 0.4693(3) 0.0597 1.0000 Uani . . . . . .
H1 H 0.6057 -0.2200 0.2216 0.0769 1.0000 Uiso R . . . . .
H2 H 0.6449 -0.2848 0.1855 0.0910 1.0000 Uiso R . . . . .
H3 H 0.6583 -0.2337 0.1387 0.0950 1.0000 Uiso R . . . . .
H4 H 0.6438 -0.1139 0.1348 0.0821 1.0000 Uiso R . . . . .
H6 H 0.5336 0.3053 0.1730 0.0849 1.0000 Uiso R . . . . .
H7 H 0.5760 0.3392 0.1295 0.0880 1.0000 Uiso R . . . . .
H8 H 0.6161 0.2555 0.0985 0.1010 1.0000 Uiso R . . . . .
H9 H 0.6181 0.1391 0.1123 0.0930 1.0000 Uiso R . . . . .
H11 H 0.4151 0.3433 0.2736 0.0850 1.0000 Uiso R . . . . .
H12 H 0.3638 0.4114 0.3080 0.1060 1.0000 Uiso R . . . . .
H13 H 0.3325 0.3529 0.3510 0.0971 1.0000 Uiso R . . . . .
H14 H 0.3452 0.2345 0.3569 0.0949 1.0000 Uiso R . . . . .
H16 H 0.4721 -0.1822 0.3184 0.0920 1.0000 Uiso R . . . . .
H17 H 0.4112 -0.2211 0.3581 0.1079 1.0000 Uiso R . . . . .
H18 H 0.3307 -0.1437 0.3812 0.1130 1.0000 Uiso R . . . . .
H19 H 0.3356 -0.0268 0.3706 0.0929 1.0000 Uiso R . . . . .
H21 H 0.4171 -0.0895 0.1075 0.0768 1.0000 Uiso R . . . . .
H22 H 0.3488 -0.1919 0.1115 0.0860 1.0000 Uiso R . . . . .
H23 H 0.3306 -0.2332 0.1584 0.0820 1.0000 Uiso R . . . . .
H24 H 0.3651 -0.1636 0.1996 0.0699 1.0000 Uiso R . . . . .
H26 H 0.3988 0.0592 0.0938 0.0860 1.0000 Uiso R . . . . .
H27 H 0.2833 0.1201 0.0826 0.0941 1.0000 Uiso R . . . . .
H28 H 0.2270 0.1776 0.1182 0.0920 1.0000 Uiso R . . . . .
H29 H 0.2905 0.1766 0.1664 0.0829 1.0000 Uiso R . . . . .
H31 H 0.8424 -0.0148 0.1841 0.1049 1.0000 Uiso R . . . . .
H32 H 0.9334 -0.0731 0.2146 0.1219 1.0000 Uiso R . . . . .
H33 H 0.8961 -0.1090 0.2609 0.1219 1.0000 Uiso R . . . . .
H34 H 0.7726 -0.0818 0.2737 0.1019 1.0000 Uiso R . . . . .
H36 H 0.8157 0.1349 0.1661 0.1180 1.0000 Uiso R . . . . .
H37 H 0.8750 0.2366 0.1806 0.1460 1.0000 Uiso R . . . . .
H38 H 0.8180 0.3009 0.2181 0.1060 1.0000 Uiso R . . . . .
H39 H 0.7128 0.2553 0.2401 0.0829 1.0000 Uiso R . . . . .
H41 H 0.5481 0.2140 0.3840 0.0790 1.0000 Uiso R . . . . .
H42 H 0.6223 0.3129 0.3831 0.0949 1.0000 Uiso R . . . . .
H43 H 0.6721 0.3450 0.3392 0.0859 1.0000 Uiso R . . . . .
H44 H 0.6437 0.2789 0.2980 0.0790 1.0000 Uiso R . . . . .
H46 H 0.5748 0.0435 0.3987 0.0949 1.0000 Uiso R . . . . .
H47 H 0.6746 -0.0336 0.4109 0.1080 1.0000 Uiso R . . . . .
H48 H 0.7343 -0.0894 0.3751 0.1069 1.0000 Uiso R . . . . .
H49 H 0.6900 -0.0701 0.3257 0.0900 1.0000 Uiso R . . . . .
H51 H 0.1473 0.1492 0.3052 0.0920 1.0000 Uiso R . . . . .
H52 H 0.0637 0.2071 0.2714 0.0969 1.0000 Uiso R . . . . .
H53 H 0.1070 0.2375 0.2253 0.1040 1.0000 Uiso R . . . . .
H54 H 0.2304 0.2039 0.2150 0.0820 1.0000 Uiso R . . . . .
H56 H 0.1607 -0.0008 0.3144 0.0950 1.0000 Uiso R . . . . .
H57 H 0.1094 -0.1085 0.3025 0.0940 1.0000 Uiso R . . . . .
H58 H 0.1821 -0.1809 0.2738 0.0910 1.0000 Uiso R . . . . .
H59 H 0.2940 -0.1395 0.2556 0.0799 1.0000 Uiso R . . . . .
H61 H 0.7253 -0.0561 0.5650 0.0749 1.0000 Uiso R . . . . .
H62 H 0.6072 -0.0081 0.5757 0.0900 1.0000 Uiso R . . . . .
H63 H 0.5780 0.1067 0.5618 0.0829 1.0000 Uiso R . . . . .
H64 H 0.6612 0.1663 0.5345 0.0780 1.0000 Uiso R . . . . .
H66 H 1.0422 0.2428 0.4280 0.0949 1.0000 Uiso R . . . . .
H67 H 0.9871 0.3515 0.4179 0.1010 1.0000 Uiso R . . . . .
H68 H 0.8712 0.3861 0.4376 0.1110 1.0000 Uiso R . . . . .
H69 H 0.8170 0.3147 0.4699 0.0899 1.0000 Uiso R . . . . .
H71 H 0.8390 0.2419 0.5881 0.0900 1.0000 Uiso R . . . . .
H72 H 0.8381 0.1974 0.6345 0.0899 1.0000 Uiso R . . . . .
H73 H 0.8845 0.0861 0.6445 0.1000 1.0000 Uiso R . . . . .
H74 H 0.9374 0.0232 0.6074 0.0829 1.0000 Uiso R . . . . .
H76 H 0.9290 0.3333 0.5487 0.0929 1.0000 Uiso R . . . . .
H77 H 1.0480 0.3971 0.5508 0.1020 1.0000 Uiso R . . . . .
H78 H 1.1617 0.3464 0.5342 0.0961 1.0000 Uiso R . . . . .
H79 H 1.1565 0.2367 0.5182 0.0830 1.0000 Uiso R . . . . .
H81 H 0.6981 0.1725 0.4116 0.0830 1.0000 Uiso R . . . . .
H82 H 0.7174 0.1585 0.3632 0.0889 1.0000 Uiso R . . . . .
H83 H 0.8334 0.0988 0.3517 0.0938 1.0000 Uiso R . . . . .
H84 H 0.9257 0.0583 0.3897 0.0840 1.0000 Uiso R . . . . .
H86 H 0.6025 0.0897 0.4573 0.0880 1.0000 Uiso R . . . . .
H87 H 0.5200 -0.0009 0.4613 0.1070 1.0000 Uiso R . . . . .
H88 H 0.5734 -0.1130 0.4745 0.1110 1.0000 Uiso R . . . . .
H89 H 0.7146 -0.1215 0.4847 0.0949 1.0000 Uiso R . . . . .
H151 H 0.6966 -0.0026 0.1253 0.1320 1.0000 Uiso R . . . . .
H152 H 0.7734 0.0090 0.1286 0.1319 1.0000 Uiso R . . . . .
H161 H 0.2862 0.1167 0.3659 0.1300 1.0000 Uiso R . . . . .
H162 H 0.2068 0.1077 0.3621 0.1299 1.0000 Uiso R . . . . .
H241 H 0.6273 0.2256 0.4685 0.1260 1.0000 Uiso R . . . . .
H242 H 0.6959 0.2454 0.4832 0.1260 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Tb -0.1723 4.1537 25.8976 2.2426 18.2185 0.1961 14.3167 12.6648 2.9535 115.3620
3.5822 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . N1 . 123.1(18) yes
C2 . C1 . H1 . 117.4 no
N1 . C1 . H1 . 119.5 no
C1 . C2 . C3 . 119.7(17) yes
C1 . C2 . H2 . 122.2 no
C3 . C2 . H2 . 118.0 no
C2 . C3 . C4 . 116.5(18) yes
C2 . C3 . H3 . 123.0 no
C4 . C3 . H3 . 120.4 no
C3 . C4 . C5 . 119.3(18) yes
C3 . C4 . H4 . 120.1 no
C5 . C4 . H4 . 120.5 no
C4 . C5 . N1 . 122.4(16) yes
C4 . C5 . O11 . 120.5(15) yes
N1 . C5 . O11 . 117.0(13) yes
C7 . C6 . N2 . 123.5(15) yes
C7 . C6 . H6 . 119.2 no
N2 . C6 . H6 . 117.2 no
C6 . C7 . C8 . 117.8(16) yes
C6 . C7 . H7 . 120.4 no
C8 . C7 . H7 . 121.8 no
C7 . C8 . C9 . 121.5(16) yes
C7 . C8 . H8 . 119.2 no
C9 . C8 . H8 . 119.2 no
C8 . C9 . C10 . 116.9(17) yes
C8 . C9 . H9 . 121.5 no
C10 . C9 . H9 . 121.7 no
C9 . C10 . N2 . 123.2(15) yes
C9 . C10 . O12 . 120.6(16) yes
N2 . C10 . O12 . 116.1(13) yes
C12 . C11 . N3 . 126.3(18) yes
C12 . C11 . H11 . 114.7 no
N3 . C11 . H11 . 118.9 no
C11 . C12 . C13 . 112.7(19) yes
C11 . C12 . H12 . 124.9 no
C13 . C12 . H12 . 122.4 no
C12 . C13 . C14 . 125(2) yes
C12 . C13 . H13 . 118.6 no
C14 . C13 . H13 . 116.4 no
C13 . C14 . C15 . 113.5(20) yes
C13 . C14 . H14 . 124.3 no
C15 . C14 . H14 . 122.1 no
C14 . C15 . N3 . 124.9(17) yes
C14 . C15 . O13 . 118.3(16) yes
N3 . C15 . O13 . 116.6(15) yes
C17 . C16 . N4 . 122(2) yes
C17 . C16 . H16 . 119.9 no
N4 . C16 . H16 . 118.0 no
C16 . C17 . C18 . 118.4(19) yes
C16 . C17 . H17 . 120.5 no
C18 . C17 . H17 . 121.1 no
C17 . C18 . C19 . 119.9(18) yes
C17 . C18 . H18 . 120.3 no
C19 . C18 . H18 . 119.7 no
C18 . C19 . C20 . 118.6(20) yes
C18 . C19 . H19 . 120.3 no
C20 . C19 . H19 . 121.0 no
C19 . C20 . N4 . 121.3(16) yes
C19 . C20 . O14 . 121.8(17) yes
N4 . C20 . O14 . 116.8(13) yes
C22 . C21 . N5 . 121.3(17) yes
C22 . C21 . H21 . 119.0 no
N5 . C21 . H21 . 119.4 no
C21 . C22 . C23 . 118.5(17) yes
C21 . C22 . H22 . 120.0 no
C23 . C22 . H22 . 121.3 no
C22 . C23 . C24 . 120.1(18) yes
C22 . C23 . H23 . 119.5 no
C24 . C23 . H23 . 120.4 no
C23 . C24 . C25 . 118.3(16) yes
C23 . C24 . H24 . 119.7 no
C25 . C24 . H24 . 121.9 no
C24 . C25 . N5 . 122.4(14) yes
C24 . C25 . O3 . 120.8(14) yes
N5 . C25 . O3 . 116.8(13) yes
C27 . C26 . N6 . 122.7(19) yes
C27 . C26 . H26 . 119.1 no
N6 . C26 . H26 . 118.2 no
C26 . C27 . C28 . 120.8(17) yes
C26 . C27 . H27 . 121.8 no
C28 . C27 . H27 . 117.2 no
C27 . C28 . C29 . 119.5(18) yes
C27 . C28 . H28 . 122.4 no
C29 . C28 . H28 . 118.1 no
C28 . C29 . C30 . 118.1(18) yes
C28 . C29 . H29 . 122.1 no
C30 . C29 . H29 . 119.7 no
C29 . C30 . N6 . 121.7(15) yes
C29 . C30 . O4 . 119.9(16) yes
N6 . C30 . O4 . 118.4(14) yes
C32 . C31 . N7 . 124(2) yes
C32 . C31 . H31 . 119.2 no
N7 . C31 . H31 . 116.4 no
C31 . C32 . C33 . 117(2) yes
C31 . C32 . H32 . 120.0 no
C33 . C32 . H32 . 123.1 no
C32 . C33 . C34 . 120(2) yes
C32 . C33 . H33 . 117.6 no
C34 . C33 . H33 . 121.9 no
C33 . C34 . C35 . 120(2) yes
C33 . C34 . H34 . 118.6 no
C35 . C34 . H34 . 121.0 no
C34 . C35 . N7 . 118.6(15) yes
C34 . C35 . O7 . 122.0(17) yes
N7 . C35 . O7 . 119.3(14) yes
C37 . C36 . N8 . 124(2) yes
C37 . C36 . H36 . 117.6 no
N8 . C36 . H36 . 118.6 no
C36 . C37 . C38 . 116.1(19) yes
C36 . C37 . H37 . 122.4 no
C38 . C37 . H37 . 121.3 no
C37 . C38 . C39 . 120.7(19) yes
C37 . C38 . H38 . 119.5 no
C39 . C38 . H38 . 119.8 no
C38 . C39 . C40 . 119.7(19) yes
C38 . C39 . H39 . 120.8 no
C40 . C39 . H39 . 119.5 no
C39 . C40 . N8 . 119.8(14) yes
C39 . C40 . O8 . 122.3(14) yes
N8 . C40 . O8 . 117.9(12) yes
C42 . C41 . N9 . 123.3(16) yes
C42 . C41 . H41 . 118.5 no
N9 . C41 . H41 . 118.2 no
C41 . C42 . C43 . 118.3(15) yes
C41 . C42 . H42 . 121.1 no
C43 . C42 . H42 . 120.5 no
C42 . C43 . C44 . 119.9(16) yes
C42 . C43 . H43 . 119.9 no
C44 . C43 . H43 . 120.2 no
C43 . C44 . C45 . 119.9(16) yes
C43 . C44 . H44 . 120.1 no
C45 . C44 . H44 . 120.0 no
C44 . C45 . N9 . 120.3(14) yes
C44 . C45 . O9 . 123.8(15) yes
N9 . C45 . O9 . 115.8(13) yes
C47 . C46 . N10 . 122.9(17) yes
C47 . C46 . H46 . 120.0 no
N10 . C46 . H46 . 117.1 no
C46 . C47 . C48 . 120.7(16) yes
C46 . C47 . H47 . 119.7 no
C48 . C47 . H47 . 119.6 no
C47 . C48 . C49 . 120.8(18) yes
C47 . C48 . H48 . 121.0 no
C49 . C48 . H48 . 118.2 no
C48 . C49 . C50 . 116.5(18) yes
C48 . C49 . H49 . 121.5 no
C50 . C49 . H49 . 121.9 no
C49 . C50 . N10 . 123.9(14) yes
C49 . C50 . O10 . 122.2(15) yes
N10 . C50 . O10 . 113.8(13) yes
C52 . C51 . N11 . 119.9(19) yes
C52 . C51 . H51 . 119.3 no
N11 . C51 . H51 . 120.8 no
C51 . C52 . C53 . 120.1(19) yes
C51 . C52 . H52 . 119.5 no
C53 . C52 . H52 . 120.3 no
C52 . C53 . C54 . 119.0(19) yes
C52 . C53 . H53 . 119.7 no
C54 . C53 . H53 . 121.0 no
C53 . C54 . C55 . 121.5(19) yes
C53 . C54 . H54 . 119.4 no
C55 . C54 . H54 . 119.1 no
C54 . C55 . N11 . 118.3(15) yes
C54 . C55 . O5 . 124.2(15) yes
N11 . C55 . O5 . 117.5(13) yes
C57 . C56 . N12 . 123.6(18) yes
C57 . C56 . H56 . 117.1 no
N12 . C56 . H56 . 119.2 no
C56 . C57 . C58 . 116.8(18) yes
C56 . C57 . H57 . 122.5 no
C58 . C57 . H57 . 120.6 no
C57 . C58 . C59 . 119.7(17) yes
C57 . C58 . H58 . 119.9 no
C59 . C58 . H58 . 120.4 no
C58 . C59 . C60 . 120.6(17) yes
C58 . C59 . H59 . 120.0 no
C60 . C59 . H59 . 119.3 no
C59 . C60 . N12 . 120.2(14) yes
C59 . C60 . O6 . 121.3(14) yes
N12 . C60 . O6 . 118.4(13) yes
C62 . C61 . N13 . 123.0(18) yes
C62 . C61 . H61 . 118.4 no
N13 . C61 . H61 . 118.6 no
C61 . C62 . C63 . 118.3(17) yes
C61 . C62 . H62 . 121.1 no
C63 . C62 . H62 . 120.6 no
C62 . C63 . C64 . 121.0(17) yes
C62 . C63 . H63 . 119.2 no
C64 . C63 . H63 . 119.8 no
C63 . C64 . C65 . 119.3(17) yes
C63 . C64 . H64 . 121.5 no
C65 . C64 . H64 . 119.0 no
C64 . C65 . N13 . 120.4(14) yes
C64 . C65 . O23 . 124.5(15) yes
N13 . C65 . O23 . 115.0(14) yes
C67 . C66 . N14 . 120.8(20) yes
C67 . C66 . H66 . 120.2 no
N14 . C66 . H66 . 119.0 no
C66 . C67 . C68 . 121.5(19) yes
C66 . C67 . H67 . 120.0 no
C68 . C67 . H67 . 118.6 no
C67 . C68 . C69 . 119(2) yes
C67 . C68 . H68 . 122.0 no
C69 . C68 . H68 . 119.4 no
C68 . C69 . C70 . 118(2) yes
C68 . C69 . H69 . 120.3 no
C70 . C69 . H69 . 121.1 no
C69 . C70 . N14 . 120.6(15) yes
C69 . C70 . O22 . 121.1(17) yes
N14 . C70 . O22 . 118.2(14) yes
C72 . C71 . N15 . 120.7(17) yes
C72 . C71 . H71 . 118.4 no
N15 . C71 . H71 . 120.8 no
C71 . C72 . C73 . 119.0(18) yes
C71 . C72 . H72 . 120.1 no
C73 . C72 . H72 . 120.9 no
C72 . C73 . C74 . 119.5(18) yes
C72 . C73 . H73 . 120.4 no
C74 . C73 . H73 . 120.1 no
C73 . C74 . C75 . 118.5(17) yes
C73 . C74 . H74 . 121.0 no
C75 . C74 . H74 . 120.4 no
C74 . C75 . N15 . 120.5(14) yes
C74 . C75 . O19 . 122.0(14) yes
N15 . C75 . O19 . 117.5(13) yes
C74 . C75 . Cu12 . 159.4(12) yes
N15 . C75 . Cu12 . 39.3(7) yes
O19 . C75 . Cu12 . 78.4(7) yes
C77 . C76 . N16 . 120.5(20) yes
C77 . C76 . H76 . 121.0 no
N16 . C76 . H76 . 118.4 no
C76 . C77 . C78 . 118.7(19) yes
C76 . C77 . H77 . 119.7 no
C78 . C77 . H77 . 121.5 no
C77 . C78 . C79 . 120(2) yes
C77 . C78 . H78 . 119.0 no
C79 . C78 . H78 . 121.0 no
C78 . C79 . C80 . 120.9(18) yes
C78 . C79 . H79 . 118.6 no
C80 . C79 . H79 . 120.5 no
C79 . C80 . N16 . 121.3(15) yes
C79 . C80 . O18 . 122.0(16) yes
N16 . C80 . O18 . 116.6(14) yes
C82 . C81 . N17 . 122.7(16) yes
C82 . C81 . H81 . 118.2 no
N17 . C81 . H81 . 119.0 no
C81 . C82 . C83 . 118.6(15) yes
C81 . C82 . H82 . 121.4 no
C83 . C82 . H82 . 119.9 no
C82 . C83 . C84 . 119.1(15) yes
C82 . C83 . H83 . 121.3 no
C84 . C83 . H83 . 119.6 no
C83 . C84 . C85 . 120.1(17) yes
C83 . C84 . H84 . 121.0 no
C85 . C84 . H84 . 118.8 no
C84 . C85 . N17 . 121.6(13) yes
C84 . C85 . O20 . 122.4(14) yes
N17 . C85 . O20 . 116.0(12) yes
C87 . C86 . N18 . 123(2) yes
C87 . C86 . H86 . 117.9 no
N18 . C86 . H86 . 119.2 no
C86 . C87 . C88 . 121(2) yes
C86 . C87 . H87 . 120.7 no
C88 . C87 . H87 . 117.7 no
C87 . C88 . C89 . 115(2) yes
C87 . C88 . H88 . 123.8 no
C89 . C88 . H88 . 121.2 no
C88 . C89 . C90 . 121.0(20) yes
C88 . C89 . H89 . 119.0 no
C90 . C89 . H89 . 120.0 no
C89 . C90 . N18 . 121.7(15) yes
C89 . C90 . O21 . 122.1(15) yes
N18 . C90 . O21 . 115.7(12) yes
C61 . N13 . C65 . 117.7(14) yes
C61 . N13 . Cu9 . 125.7(12) yes
C65 . N13 . Cu9 . 116.5(10) yes
C70 . N14 . C66 . 119.8(15) yes
C70 . N14 . Cu10 . 113.5(11) yes
C66 . N14 . Cu10 . 126.6(14) yes
C75 . N15 . C71 . 121.5(14) yes
C75 . N15 . Cu12 . 116.4(10) yes
C71 . N15 . Cu12 . 122.0(12) yes
C76 . N16 . C80 . 118.5(16) yes
C76 . N16 . Cu12 . 122.8(14) yes
C80 . N16 . Cu12 . 118.7(11) yes
C81 . N17 . C85 . 117.7(13) yes
C81 . N17 . Cu11 . 127.7(12) yes
C85 . N17 . Cu11 . 114.5(9) yes
C86 . N18 . C90 . 118.0(15) yes
C86 . N18 . Cu11 . 125.8(13) yes
C90 . N18 . Cu11 . 116.0(10) yes
Tb3 2_756 O17 . Cu10 2_756 108.9(4) yes
Tb3 2_756 O17 . Tb3 . 110.8(4) yes
Cu10 2_756 O17 . Tb3 . 109.2(4) yes
Tb3 2_756 O17 . Cu9 . 109.8(4) yes
Cu10 2_756 O17 . Cu9 . 109.2(4) yes
Tb3 . O17 . Cu9 . 109.0(4) yes
C80 . O18 . Tb3 2_756 137.0(8) yes
C80 . O18 . Cu10 . 124.6(8) yes
Tb3 2_756 O18 . Cu10 . 98.1(4) yes
C75 . O19 . Tb3 2_756 140.0(9) yes
C75 . O19 . Cu9 . 119.1(9) yes
Tb3 2_756 O19 . Cu9 . 100.1(4) yes
C85 . O20 . Tb3 . 136.5(9) yes
C85 . O20 . Cu10 . 124.0(9) yes
Tb3 . O20 . Cu10 . 99.1(3) yes
C85 . O20 . Cu11 . 76.2(8) yes
Tb3 . O20 . Cu11 . 105.5(4) yes
Cu10 . O20 . Cu11 . 97.6(4) yes
C90 . O21 . Tb3 . 142.3(8) yes
C90 . O21 . Cu9 . 120.8(9) yes
Tb3 . O21 . Cu9 . 96.6(4) yes
C90 . O21 . Cu11 . 75.6(8) yes
Tb3 . O21 . Cu11 . 104.3(3) yes
Cu9 . O21 . Cu11 . 99.6(4) yes
C70 . O22 . Cu10 . 73.9(9) yes
C70 . O22 . Cu12 . 127.3(9) yes
Cu10 . O22 . Cu12 . 108.8(4) yes
C70 . O22 . Cu11 . 125.2(9) yes
Cu10 . O22 . Cu11 . 102.7(4) yes
Cu12 . O22 . Cu11 . 105.9(4) yes
C65 . O23 . Cu9 . 75.9(8) yes
C65 . O23 . Cu12 . 126.6(9) yes
Cu9 . O23 . Cu12 . 109.2(4) yes
C65 . O23 . Cu11 . 126.4(9) yes
Cu9 . O23 . Cu11 . 104.3(4) yes
Cu12 . O23 . Cu11 . 104.4(5) yes
Cu11 . O24 . H242 . 105.7 no
Cu11 . O24 . H241 . 146.5 no
H242 . O24 . H241 . 105.5 no
Tb3 2_756 Tb3 . Cu10 2_756 56.76(4) yes
Tb3 2_756 Tb3 . O21 . 92.6(2) yes
Cu10 2_756 Tb3 . O21 . 85.3(2) yes
Tb3 2_756 Tb3 . O20 . 91.3(2) yes
Cu10 2_756 Tb3 . O20 . 144.9(2) yes
O21 . Tb3 . O20 . 81.9(4) yes
Tb3 2_756 Tb3 . O18 2_756 92.7(2) yes
Cu10 2_756 Tb3 . O18 2_756 38.8(2) yes
O21 . Tb3 . O18 2_756 98.1(4) yes
O20 . Tb3 . O18 2_756 176.1(3) yes
Tb3 2_756 Tb3 . O19 2_756 91.0(2) yes
Cu10 2_756 Tb3 . O19 2_756 98.4(2) yes
O21 . Tb3 . O19 2_756 175.9(3) yes
O20 . Tb3 . O19 2_756 95.9(4) yes
O18 2_756 Tb3 . O19 2_756 83.8(4) yes
Tb3 2_756 Tb3 . O17 2_756 34.3(2) yes
Cu10 2_756 Tb3 . O17 2_756 86.7(2) yes
O21 . Tb3 . O17 2_756 113.6(3) yes
O20 . Tb3 . O17 2_756 69.1(3) yes
O18 2_756 Tb3 . O17 2_756 114.3(3) yes
Tb3 2_756 Tb3 . O17 . 35.0(2) yes
Cu10 2_756 Tb3 . O17 . 31.6(2) yes
O21 . Tb3 . O17 . 70.6(3) yes
O20 . Tb3 . O17 . 113.6(3) yes
O18 2_756 Tb3 . O17 . 70.0(3) yes
Tb3 2_756 Tb3 . Cu9 . 57.06(4) yes
Cu10 2_756 Tb3 . Cu9 . 53.72(5) yes
O21 . Tb3 . Cu9 . 39.1(2) yes
O20 . Tb3 . Cu9 . 98.5(3) yes
O18 2_756 Tb3 . Cu9 . 83.8(2) yes
Tb3 2_756 Tb3 . Cl8 . 179.11(12) yes
Cu10 2_756 Tb3 . Cl8 . 123.15(12) yes
O21 . Tb3 . Cl8 . 86.5(2) yes
O20 . Tb3 . Cl8 . 88.6(3) yes
O18 2_756 Tb3 . Cl8 . 87.5(2) yes
O19 2_756 Tb3 . O17 2_756 68.7(3) yes
O19 2_756 Tb3 . O17 . 113.6(3) yes
O17 2_756 Tb3 . O17 . 69.2(4) yes
O19 2_756 Tb3 . Cu9 . 145.0(2) yes
O17 2_756 Tb3 . Cu9 . 87.1(2) yes
O17 . Tb3 . Cu9 . 31.6(2) yes
O19 2_756 Tb3 . Cl8 . 89.9(2) yes
O17 2_756 Tb3 . Cl8 . 146.3(2) yes
O17 . Tb3 . Cl8 . 144.4(3) yes
Cu9 . Tb3 . Cl8 . 122.10(12) yes
Cu1 . Cl1 . Cu2 . 76.90(12) yes
Cu3 . Cl2 . Cu4 . 77.09(12) yes
C1 . N1 . C5 . 118.8(15) yes
C1 . N1 . Cu1 . 126.2(12) yes
C5 . N1 . Cu1 . 114.9(10) yes
C6 . N2 . C10 . 117.0(12) yes
C6 . N2 . Cu3 . 127.0(10) yes
C10 . N2 . Cu3 . 116.0(10) yes
C11 . N3 . C15 . 117.2(14) yes
C11 . N3 . Cu4 . 125.8(11) yes
C15 . N3 . Cu4 . 116.7(11) yes
C16 . N4 . C20 . 119.1(14) yes
C16 . N4 . Cu2 . 125.1(12) yes
C20 . N4 . Cu2 . 115.6(10) yes
C21 . N5 . C25 . 119.1(13) yes
C21 . N5 . Cu5 . 123.2(11) yes
C25 . N5 . Cu5 . 117.5(9) yes
C26 . N6 . C30 . 117.0(15) yes
C26 . N6 . Cu5 . 124.1(12) yes
C30 . N6 . Cu5 . 118.5(10) yes
C31 . N7 . C35 . 119.4(15) yes
C31 . N7 . Cu6 . 125.7(13) yes
C35 . N7 . Cu6 . 114.5(10) yes
C36 . N8 . C40 . 119.8(14) yes
C36 . N8 . Cu6 . 126.9(12) yes
C40 . N8 . Cu6 . 113.2(10) yes
C45 . N9 . C41 . 118.2(13) yes
C45 . N9 . Cu8 . 117.6(9) yes
C41 . N9 . Cu8 . 123.9(11) yes
C46 . N10 . C50 . 115.1(14) yes
C46 . N10 . Cu8 . 125.7(12) yes
C50 . N10 . Cu8 . 119.1(9) yes
C51 . N11 . C55 . 121.2(15) yes
C51 . N11 . Cu7 . 124.0(12) yes
C55 . N11 . Cu7 . 114.3(10) yes
C56 . N12 . C60 . 118.9(14) yes
C56 . N12 . Cu7 . 125.8(11) yes
C60 . N12 . Cu7 . 115.0(10) yes
Cu1 . O1 . Cu2 . 109.3(4) yes
Cu1 . O1 . Tb2 . 109.9(4) yes
Cu2 . O1 . Tb2 . 107.2(4) yes
Cu1 . O1 . Tb1 . 109.9(4) yes
Cu2 . O1 . Tb1 . 108.6(4) yes
Tb2 . O1 . Tb1 . 111.8(4) yes
Cu3 . O2 . Cu4 . 109.9(4) yes
Cu3 . O2 . Tb2 . 109.9(4) yes
Cu4 . O2 . Tb2 . 108.2(4) yes
Cu3 . O2 . Tb1 . 108.0(4) yes
Cu4 . O2 . Tb1 . 109.8(4) yes
Tb2 . O2 . Tb1 . 111.2(3) yes
C25 . O3 . Cu1 . 122.7(9) yes
C25 . O3 . Tb1 . 138.3(9) yes
Cu1 . O3 . Tb1 . 98.5(3) yes
C30 . O4 . Cu3 . 128.5(9) yes
C30 . O4 . Tb1 . 133.3(9) yes
Cu3 . O4 . Tb1 . 98.2(3) yes
C55 . O5 . Cu4 . 125.5(8) yes
C55 . O5 . Cu7 . 75.4(8) yes
Cu4 . O5 . Cu7 . 97.6(3) yes
C55 . O5 . Tb1 . 137.0(9) yes
Cu4 . O5 . Tb1 . 97.5(4) yes
Cu7 . O5 . Tb1 . 103.3(3) yes
C60 . O6 . Cu2 . 123.9(8) yes
C60 . O6 . Cu7 . 74.3(8) yes
Cu2 . O6 . Cu7 . 101.8(3) yes
C60 . O6 . Tb1 . 137.6(8) yes
Cu2 . O6 . Tb1 . 98.3(3) yes
Cu7 . O6 . Tb1 . 103.9(3) yes
C35 . O7 . Cu1 . 127.0(9) yes
C35 . O7 . Tb2 . 135.1(9) yes
Cu1 . O7 . Tb2 . 97.9(4) yes
C40 . O8 . Cu3 . 119.8(8) yes
C40 . O8 . Cu6 . 76.1(8) yes
Cu3 . O8 . Cu6 . 98.5(3) yes
C40 . O8 . Tb2 . 141.3(9) yes
Cu3 . O8 . Tb2 . 98.3(4) yes
Cu6 . O8 . Tb2 . 106.7(3) yes
C45 . O9 . Cu4 . 122.0(8) yes
C45 . O9 . Tb2 . 140.2(9) yes
Cu4 . O9 . Tb2 . 97.0(3) yes
C50 . O10 . Cu2 . 121.6(9) yes
C50 . O10 . Tb2 . 138.4(9) yes
Cu2 . O10 . Tb2 . 99.0(3) yes
C5 . O11 . Cu1 . 74.5(8) yes
C5 . O11 . Cu5 . 126.1(9) yes
Cu1 . O11 . Cu5 . 109.8(4) yes
C5 . O11 . Cu6 . 127.9(9) yes
Cu1 . O11 . Cu6 . 102.5(3) yes
Cu5 . O11 . Cu6 . 104.3(4) yes
C10 . O12 . Cu3 . 74.7(8) yes
C10 . O12 . Cu5 . 125.8(9) yes
Cu3 . O12 . Cu5 . 108.3(4) yes
C10 . O12 . Cu6 . 127.8(10) yes
Cu3 . O12 . Cu6 . 103.1(4) yes
Cu5 . O12 . Cu6 . 104.8(4) yes
C15 . O13 . Cu4 . 73.9(9) yes
C15 . O13 . Cu7 . 127.6(10) yes
Cu4 . O13 . Cu7 . 102.6(4) yes
C15 . O13 . Cu8 . 126.4(9) yes
Cu4 . O13 . Cu8 . 108.2(4) yes
Cu7 . O13 . Cu8 . 104.8(5) yes
C20 . O14 . Cu2 . 74.5(9) yes
C20 . O14 . Cu7 . 127.4(10) yes
Cu2 . O14 . Cu7 . 107.0(4) yes
C20 . O14 . Cu8 . 126.9(9) yes
Cu2 . O14 . Cu8 . 104.9(4) yes
Cu7 . O14 . Cu8 . 104.0(5) yes
Cu6 . O15 . H151 . 104.0 no
Cu6 . O15 . H152 . 137.8 no
H151 . O15 . H152 . 102.3 no
Cu7 . O16 . H162 . 147.8 no
Cu7 . O16 . H161 . 104.6 no
H162 . O16 . H161 . 105.7 no
O3 . Cu1 . Cl1 . 106.5(3) yes
O3 . Cu1 . O7 . 135.6(4) yes
Cl1 . Cu1 . O7 . 113.9(3) yes
O3 . Cu1 . O11 . 73.2(3) yes
Cl1 . Cu1 . O11 . 152.4(2) yes
O7 . Cu1 . O11 . 79.1(3) yes
O3 . Cu1 . N1 . 95.0(4) yes
Cl1 . Cu1 . N1 . 99.9(4) yes
O7 . Cu1 . N1 . 95.5(4) yes
O11 . Cu1 . N1 . 53.4(4) yes
O3 . Cu1 . O1 . 81.8(4) yes
Cl1 . Cu1 . O1 . 86.9(3) yes
O7 . Cu1 . O1 . 82.7(4) yes
O11 . Cu1 . O1 . 119.8(3) yes
N1 . Cu1 . O1 . 173.1(4) yes
O3 . Cu1 . Cu2 . 95.9(2) yes
Cl1 . Cu1 . Cu2 . 51.25(11) yes
O7 . Cu1 . Cu2 . 95.3(3) yes
O11 . Cu1 . Cu2 . 155.5(2) yes
N1 . Cu1 . Cu2 . 151.0(4) yes
O3 . Cu1 . Cu6 . 92.6(3) yes
Cl1 . Cu1 . Cu6 . 160.31(13) yes
O7 . Cu1 . Cu6 . 50.1(3) yes
O11 . Cu1 . Cu6 . 30.87(19) yes
N1 . Cu1 . Cu6 . 73.5(4) yes
O3 . Cu1 . Tb2 . 107.3(3) yes
Cl1 . Cu1 . Tb2 . 107.34(12) yes
O7 . Cu1 . Tb2 . 43.8(3) yes
O11 . Cu1 . Tb2 . 98.72(19) yes
N1 . Cu1 . Tb2 . 137.6(4) yes
O3 . Cu1 . Tb1 . 42.7(2) yes
Cl1 . Cu1 . Tb1 . 102.58(11) yes
O7 . Cu1 . Tb1 . 108.6(3) yes
O11 . Cu1 . Tb1 . 95.4(2) yes
N1 . Cu1 . Tb1 . 136.3(4) yes
O1 . Cu1 . Cu2 . 35.8(3) yes
O1 . Cu1 . Cu6 . 100.5(3) yes
Cu2 . Cu1 . Cu6 . 132.54(7) yes
O1 . Cu1 . Tb2 . 39.4(3) yes
Cu2 . Cu1 . Tb2 . 62.90(5) yes
Cu6 . Cu1 . Tb2 . 69.96(5) yes
O1 . Cu1 . Tb1 . 39.5(3) yes
Cu2 . Cu1 . Tb1 . 63.61(5) yes
Cu6 . Cu1 . Tb1 . 94.51(5) yes
Tb2 . Cu1 . Tb1 . 68.06(4) yes
Cu1 . Cu2 . O6 . 96.5(2) yes
Cu1 . Cu2 . Cl1 . 51.85(10) yes
O6 . Cu2 . Cl1 . 107.6(3) yes
Cu1 . Cu2 . O10 . 97.2(3) yes
O6 . Cu2 . O10 . 132.1(4) yes
Cl1 . Cu2 . O10 . 116.9(3) yes
Cu1 . Cu2 . O14 . 156.0(2) yes
O6 . Cu2 . O14 . 72.0(3) yes
Cl1 . Cu2 . O14 . 151.2(2) yes
O10 . Cu2 . O14 . 77.1(3) yes
Cu1 . Cu2 . N4 . 150.6(4) yes
O6 . Cu2 . N4 . 92.2(5) yes
Cl1 . Cu2 . N4 . 98.8(4) yes
O10 . Cu2 . N4 . 97.6(4) yes
O14 . Cu2 . N4 . 53.0(4) yes
Cu1 . Cu2 . O1 . 34.9(3) yes
O6 . Cu2 . O1 . 82.2(4) yes
Cl1 . Cu2 . O1 . 86.6(3) yes
O10 . Cu2 . O1 . 83.5(4) yes
O14 . Cu2 . O1 . 121.2(3) yes
Cu1 . Cu2 . Cu7 . 130.75(7) yes
O6 . Cu2 . Cu7 . 45.2(3) yes
Cl1 . Cu2 . Cu7 . 149.59(13) yes
O10 . Cu2 . Cu7 . 93.4(3) yes
O14 . Cu2 . Cu7 . 29.3(2) yes
Cu1 . Cu2 . Cu8 . 135.09(7) yes
O6 . Cu2 . Cu8 . 92.6(3) yes
Cl1 . Cu2 . Cu8 . 158.35(12) yes
O10 . Cu2 . Cu8 . 47.8(3) yes
O14 . Cu2 . Cu8 . 30.2(2) yes
Cu1 . Cu2 . Tb2 . 63.64(5) yes
O6 . Cu2 . Tb2 . 106.8(2) yes
Cl1 . Cu2 . Tb2 . 108.53(11) yes
O10 . Cu2 . Tb2 . 43.4(2) yes
O14 . Cu2 . Tb2 . 98.8(2) yes
Cu1 . Cu2 . Tb1 . 63.43(5) yes
O6 . Cu2 . Tb1 . 42.8(2) yes
Cl1 . Cu2 . Tb1 . 102.89(11) yes
O10 . Cu2 . Tb1 . 107.5(2) yes
O14 . Cu2 . Tb1 . 95.7(2) yes
N4 . Cu2 . O1 . 173.3(5) yes
N4 . Cu2 . Cu7 . 73.4(4) yes
O1 . Cu2 . Cu7 . 99.9(3) yes
N4 . Cu2 . Cu8 . 72.1(4) yes
O1 . Cu2 . Cu8 . 104.3(3) yes
Cu7 . Cu2 . Cu8 . 47.96(5) yes
N4 . Cu2 . Tb2 . 139.4(4) yes
O1 . Cu2 . Tb2 . 40.5(3) yes
Cu7 . Cu2 . Tb2 . 94.86(5) yes
Cu8 . Cu2 . Tb2 . 71.61(5) yes
N4 . Cu2 . Tb1 . 134.2(4) yes
O1 . Cu2 . Tb1 . 39.8(3) yes
Cu7 . Cu2 . Tb1 . 67.49(5) yes
Cu8 . Cu2 . Tb1 . 97.22(6) yes
Tb2 . Cu2 . Tb1 . 68.25(4) yes
O8 . Cu3 . O4 . 133.1(4) yes
O8 . Cu3 . Cl2 . 105.5(3) yes
O4 . Cu3 . Cl2 . 117.2(3) yes
O8 . Cu3 . O12 . 75.5(3) yes
O4 . Cu3 . O12 . 75.6(3) yes
Cl2 . Cu3 . O12 . 152.1(2) yes
O8 . Cu3 . N2 . 94.8(4) yes
O4 . Cu3 . N2 . 96.4(4) yes
Cl2 . Cu3 . N2 . 99.5(4) yes
O12 . Cu3 . N2 . 53.0(4) yes
O8 . Cu3 . O2 . 81.5(3) yes
O4 . Cu3 . O2 . 82.5(3) yes
Cl2 . Cu3 . O2 . 86.6(3) yes
O12 . Cu3 . O2 . 120.7(3) yes
N2 . Cu3 . O2 . 173.6(5) yes
O8 . Cu3 . Cu4 . 96.0(3) yes
O4 . Cu3 . Cu4 . 95.4(3) yes
Cl2 . Cu3 . Cu4 . 51.95(10) yes
O12 . Cu3 . Cu4 . 155.6(2) yes
N2 . Cu3 . Cu4 . 151.3(4) yes
O8 . Cu3 . Cu6 . 46.5(3) yes
O4 . Cu3 . Cu6 . 94.5(3) yes
Cl2 . Cu3 . Cu6 . 148.27(13) yes
O12 . Cu3 . Cu6 . 30.6(2) yes
N2 . Cu3 . Cu6 . 73.1(4) yes
O8 . Cu3 . Tb2 . 42.4(2) yes
O4 . Cu3 . Tb2 . 107.8(2) yes
Cl2 . Cu3 . Tb2 . 100.84(11) yes
O12 . Cu3 . Tb2 . 98.0(2) yes
N2 . Cu3 . Tb2 . 136.3(4) yes
O8 . Cu3 . Tb1 . 105.8(2) yes
O4 . Cu3 . Tb1 . 42.7(2) yes
Cl2 . Cu3 . Tb1 . 110.04(11) yes
O12 . Cu3 . Tb1 . 96.0(2) yes
N2 . Cu3 . Tb1 . 137.2(4) yes
O2 . Cu3 . Cu4 . 35.0(3) yes
O2 . Cu3 . Cu6 . 100.6(3) yes
Cu4 . Cu3 . Cu6 . 131.74(7) yes
O2 . Cu3 . Tb2 . 39.3(3) yes
Cu4 . Cu3 . Tb2 . 62.73(5) yes
Cu6 . Cu3 . Tb2 . 69.25(5) yes
O2 . Cu3 . Tb1 . 40.4(3) yes
Cu4 . Cu3 . Tb1 . 63.87(5) yes
Cu6 . Cu3 . Tb1 . 94.42(5) yes
Tb2 . Cu3 . Tb1 . 67.98(4) yes
Cu3 . Cu4 . O9 . 98.4(3) yes
Cu3 . Cu4 . O5 . 94.3(3) yes
O9 . Cu4 . O5 . 133.8(4) yes
Cu3 . Cu4 . Cl2 . 50.96(10) yes
O9 . Cu4 . Cl2 . 107.1(3) yes
O5 . Cu4 . Cl2 . 115.2(3) yes
Cu3 . Cu4 . O13 . 156.2(2) yes
O9 . Cu4 . O13 . 74.0(3) yes
O5 . Cu4 . O13 . 76.6(3) yes
Cl2 . Cu4 . O13 . 152.7(2) yes
Cu3 . Cu4 . N3 . 151.0(4) yes
O9 . Cu4 . N3 . 93.5(4) yes
O5 . Cu4 . N3 . 96.3(4) yes
Cl2 . Cu4 . N3 . 100.2(4) yes
O13 . Cu4 . N3 . 52.8(4) yes
Cu3 . Cu4 . O2 . 35.2(3) yes
O9 . Cu4 . O2 . 83.4(3) yes
O5 . Cu4 . O2 . 82.2(4) yes
Cl2 . Cu4 . O2 . 85.8(3) yes
O13 . Cu4 . O2 . 121.0(3) yes
Cu3 . Cu4 . Cu7 . 131.79(7) yes
O9 . Cu4 . Cu7 . 93.3(3) yes
O5 . Cu4 . Cu7 . 47.8(3) yes
Cl2 . Cu4 . Cu7 . 159.03(13) yes
O13 . Cu4 . Cu7 . 30.4(2) yes
Cu3 . Cu4 . Tb2 . 64.17(5) yes
O9 . Cu4 . Tb2 . 43.1(2) yes
O5 . Cu4 . Tb2 . 108.5(3) yes
Cl2 . Cu4 . Tb2 . 101.27(11) yes
O13 . Cu4 . Tb2 . 97.4(2) yes
Cu3 . Cu4 . Tb1 . 62.87(5) yes
O9 . Cu4 . Tb1 . 106.6(3) yes
O5 . Cu4 . Tb1 . 43.5(2) yes
Cl2 . Cu4 . Tb1 . 108.26(11) yes
O13 . Cu4 . Tb1 . 97.1(2) yes
N3 . Cu4 . O2 . 173.8(4) yes
N3 . Cu4 . Cu7 . 73.3(4) yes
O2 . Cu4 . Cu7 . 101.5(3) yes
N3 . Cu4 . Tb2 . 135.8(4) yes
O2 . Cu4 . Tb2 . 40.4(2) yes
Cu7 . Cu4 . Tb2 . 96.83(6) yes
N3 . Cu4 . Tb1 . 137.8(4) yes
O2 . Cu4 . Tb1 . 39.5(3) yes
Cu7 . Cu4 . Tb1 . 68.95(5) yes
Tb2 . Cu4 . Tb1 . 68.13(4) yes
Cl5 . Cu5 . O11 . 95.5(3) yes
Cl5 . Cu5 . O12 . 94.9(3) yes
O11 . Cu5 . O12 . 74.6(4) yes
Cl5 . Cu5 . N5 . 100.3(3) yes
O11 . Cu5 . N5 . 92.6(4) yes
O12 . Cu5 . N5 . 161.0(4) yes
Cl5 . Cu5 . N6 . 100.2(4) yes
O11 . Cu5 . N6 . 161.8(4) yes
O12 . Cu5 . N6 . 94.7(5) yes
N5 . Cu5 . N6 . 93.7(5) yes
Cl5 . Cu5 . Cu6 . 94.76(15) yes
O11 . Cu5 . Cu6 . 37.3(3) yes
O12 . Cu5 . Cu6 . 37.3(3) yes
N5 . Cu5 . Cu6 . 129.1(3) yes
N6 . Cu5 . Cu6 . 131.0(4) yes
Cu5 . Cu6 . O15 . 85.6(4) yes
Cu5 . Cu6 . O8 . 102.1(2) yes
O15 . Cu6 . O8 . 147.1(4) yes
Cu5 . Cu6 . N7 . 134.1(4) yes
O15 . Cu6 . N7 . 97.2(6) yes
O8 . Cu6 . N7 . 99.7(4) yes
Cu5 . Cu6 . O12 . 37.9(3) yes
O15 . Cu6 . O12 . 88.4(5) yes
O8 . Cu6 . O12 . 79.5(3) yes
N7 . Cu6 . O12 . 170.1(5) yes
Cu5 . Cu6 . O11 . 38.4(3) yes
O15 . Cu6 . O11 . 87.6(5) yes
O8 . Cu6 . O11 . 118.4(3) yes
N7 . Cu6 . O11 . 95.8(5) yes
O12 . Cu6 . O11 . 76.2(4) yes
Cu5 . Cu6 . N8 . 131.5(4) yes
O15 . Cu6 . N8 . 98.1(5) yes
O8 . Cu6 . N8 . 52.9(4) yes
N7 . Cu6 . N8 . 93.6(5) yes
O12 . Cu6 . N8 . 93.7(5) yes
Cu5 . Cu6 . Cu1 . 69.41(6) yes
O15 . Cu6 . Cu1 . 130.6(4) yes
O8 . Cu6 . Cu1 . 81.35(19) yes
N7 . Cu6 . Cu1 . 74.7(4) yes
O12 . Cu6 . Cu1 . 95.4(3) yes
Cu5 . Cu6 . Cu3 . 68.27(6) yes
O15 . Cu6 . Cu3 . 131.8(4) yes
O8 . Cu6 . Cu3 . 35.0(2) yes
N7 . Cu6 . Cu3 . 130.2(4) yes
O12 . Cu6 . Cu3 . 46.3(3) yes
O11 . Cu6 . N8 . 168.3(5) yes
O11 . Cu6 . Cu1 . 46.6(3) yes
N8 . Cu6 . Cu1 . 130.5(4) yes
O11 . Cu6 . Cu3 . 94.5(3) yes
N8 . Cu6 . Cu3 . 74.1(4) yes
Cu1 . Cu6 . Cu3 . 77.91(5) yes
O16 . Cu7 . O14 . 90.7(5) yes
O16 . Cu7 . O13 . 88.8(5) yes
O14 . Cu7 . O13 . 76.3(4) yes
O16 . Cu7 . N12 . 98.9(5) yes
O14 . Cu7 . N12 . 92.2(5) yes
O13 . Cu7 . N12 . 166.3(5) yes
O16 . Cu7 . N11 . 96.4(6) yes
O14 . Cu7 . N11 . 169.2(5) yes
O13 . Cu7 . N11 . 95.7(5) yes
N12 . Cu7 . N11 . 94.8(6) yes
O16 . Cu7 . O5 . 144.8(4) yes
O14 . Cu7 . O5 . 118.1(4) yes
O13 . Cu7 . O5 . 79.8(4) yes
N12 . Cu7 . O5 . 99.6(4) yes
N11 . Cu7 . O5 . 52.5(4) yes
O16 . Cu7 . O6 . 145.1(4) yes
O14 . Cu7 . O6 . 74.0(4) yes
O13 . Cu7 . O6 . 116.5(4) yes
N12 . Cu7 . O6 . 52.0(4) yes
N11 . Cu7 . O6 . 104.0(4) yes
O16 . Cu7 . Cu4 . 131.9(4) yes
O14 . Cu7 . Cu4 . 94.6(3) yes
O13 . Cu7 . Cu4 . 47.0(3) yes
N12 . Cu7 . Cu4 . 128.5(4) yes
N11 . Cu7 . Cu4 . 74.6(4) yes
O16 . Cu7 . Cu2 . 132.3(4) yes
O14 . Cu7 . Cu2 . 43.7(3) yes
O13 . Cu7 . Cu2 . 91.9(3) yes
N12 . Cu7 . Cu2 . 74.5(4) yes
N11 . Cu7 . Cu2 . 131.0(4) yes
O16 . Cu7 . Cu8 . 87.8(4) yes
O14 . Cu7 . Cu8 . 38.1(3) yes
O13 . Cu7 . Cu8 . 38.2(3) yes
N12 . Cu7 . Cu8 . 130.1(4) yes
N11 . Cu7 . Cu8 . 133.8(4) yes
O5 . Cu7 . O6 . 67.5(3) yes
O5 . Cu7 . Cu4 . 34.60(19) yes
O6 . Cu7 . Cu4 . 81.35(18) yes
O5 . Cu7 . Cu2 . 81.68(19) yes
O6 . Cu7 . Cu2 . 32.93(18) yes
Cu4 . Cu7 . Cu2 . 75.97(5) yes
O5 . Cu7 . Cu8 . 102.4(2) yes
O6 . Cu7 . Cu8 . 97.69(19) yes
Cu4 . Cu7 . Cu8 . 68.93(6) yes
Cu2 . Cu7 . Cu8 . 65.31(6) yes
Cu7 . Cu8 . Cl6 . 94.30(15) yes
Cu7 . Cu8 . O13 . 37.0(3) yes
Cl6 . Cu8 . O13 . 94.9(3) yes
Cu7 . Cu8 . O14 . 37.8(3) yes
Cl6 . Cu8 . O14 . 94.8(3) yes
O13 . Cu8 . O14 . 74.8(4) yes
Cu7 . Cu8 . N9 . 127.2(3) yes
Cl6 . Cu8 . N9 . 98.9(3) yes
O13 . Cu8 . N9 . 90.9(4) yes
O14 . Cu8 . N9 . 160.9(4) yes
Cu7 . Cu8 . N10 . 130.9(4) yes
Cl6 . Cu8 . N10 . 99.7(4) yes
O13 . Cu8 . N10 . 162.3(5) yes
O14 . Cu8 . N10 . 93.9(5) yes
N9 . Cu8 . N10 . 96.7(5) yes
Cu7 . Cu8 . Cu2 . 66.73(6) yes
Cl6 . Cu8 . Cu2 . 135.02(14) yes
O13 . Cu8 . Cu2 . 92.2(3) yes
O14 . Cu8 . Cu2 . 44.9(3) yes
N9 . Cu8 . Cu2 . 125.4(3) yes
N10 . Cu8 . Cu2 . 70.3(3) yes
Cu3 . Tb2 . Cu1 . 88.15(4) yes
Cu3 . Tb2 . Cu4 . 53.10(5) yes
Cu1 . Tb2 . Cu4 . 112.45(5) yes
Cu3 . Tb2 . Cu2 . 111.87(5) yes
Cu1 . Tb2 . Cu2 . 53.46(4) yes
Cu4 . Tb2 . Cu2 . 88.99(5) yes
Cu3 . Tb2 . O7 . 99.4(2) yes
Cu1 . Tb2 . O7 . 38.3(2) yes
Cu4 . Tb2 . O7 . 145.5(2) yes
Cu2 . Tb2 . O7 . 82.7(2) yes
Cu3 . Tb2 . Cl3 . 124.14(11) yes
Cu1 . Tb2 . Cl3 . 123.15(11) yes
Cu4 . Tb2 . Cl3 . 124.39(11) yes
Cu2 . Tb2 . Cl3 . 123.98(11) yes
O7 . Tb2 . Cl3 . 87.2(3) yes
Cu3 . Tb2 . O10 . 143.2(2) yes
Cu1 . Tb2 . O10 . 83.4(2) yes
Cu4 . Tb2 . O10 . 97.8(2) yes
Cu2 . Tb2 . O10 . 37.6(2) yes
O7 . Tb2 . O10 . 95.8(3) yes
Cu3 . Tb2 . O8 . 39.3(2) yes
Cu1 . Tb2 . O8 . 96.3(2) yes
Cu4 . Tb2 . O8 . 84.8(2) yes
Cu2 . Tb2 . O8 . 143.6(2) yes
O7 . Tb2 . O8 . 82.4(3) yes
Cu3 . Tb2 . O9 . 85.7(2) yes
Cu1 . Tb2 . O9 . 144.6(2) yes
Cu4 . Tb2 . O9 . 39.9(2) yes
Cu2 . Tb2 . O9 . 97.1(2) yes
O7 . Tb2 . O9 . 174.5(3) yes
Cu3 . Tb2 . O2 . 30.8(2) yes
Cu1 . Tb2 . O2 . 86.2(2) yes
Cu4 . Tb2 . O2 . 31.4(2) yes
Cu2 . Tb2 . O2 . 86.5(2) yes
O7 . Tb2 . O2 . 114.3(3) yes
Cu3 . Tb2 . O1 . 85.1(2) yes
Cu1 . Tb2 . O1 . 30.7(2) yes
Cu4 . Tb2 . O1 . 86.6(2) yes
Cu2 . Tb2 . O1 . 32.3(2) yes
O7 . Tb2 . O1 . 68.7(3) yes
Cl3 . Tb2 . O10 . 89.7(2) yes
Cl3 . Tb2 . O8 . 88.2(3) yes
O10 . Tb2 . O8 . 177.3(3) yes
Cl3 . Tb2 . O9 . 88.4(3) yes
O10 . Tb2 . O9 . 81.0(3) yes
O8 . Tb2 . O9 . 100.7(3) yes
Cl3 . Tb2 . O2 . 145.8(2) yes
O10 . Tb2 . O2 . 112.7(3) yes
O8 . Tb2 . O2 . 69.9(3) yes
O9 . Tb2 . O2 . 71.1(3) yes
Cl3 . Tb2 . O1 . 145.6(2) yes
O10 . Tb2 . O1 . 69.7(3) yes
O8 . Tb2 . O1 . 111.3(3) yes
O9 . Tb2 . O1 . 113.9(3) yes
O2 . Tb2 . O1 . 68.6(3) yes
Cu2 . Tb1 . Cu4 . 87.82(4) yes
Cu2 . Tb1 . Cu1 . 52.96(5) yes
Cu4 . Tb1 . Cu1 . 111.36(5) yes
Cu2 . Tb1 . Cu3 . 111.90(5) yes
Cu4 . Tb1 . Cu3 . 53.25(5) yes
Cu1 . Tb1 . Cu3 . 88.63(5) yes
Cu2 . Tb1 . O5 . 100.0(2) yes
Cu4 . Tb1 . O5 . 39.1(2) yes
Cu1 . Tb1 . O5 . 145.5(2) yes
Cu3 . Tb1 . O5 . 82.6(3) yes
Cu2 . Tb1 . O6 . 38.9(2) yes
Cu4 . Tb1 . O6 . 97.2(2) yes
Cu1 . Tb1 . O6 . 84.1(2) yes
Cu3 . Tb1 . O6 . 144.0(2) yes
O5 . Tb1 . O6 . 83.8(3) yes
Cu2 . Tb1 . Cl4 . 123.36(11) yes
Cu4 . Tb1 . Cl4 . 124.08(12) yes
Cu1 . Tb1 . Cl4 . 124.53(12) yes
Cu3 . Tb1 . Cl4 . 124.73(11) yes
O5 . Tb1 . Cl4 . 87.0(3) yes
Cu2 . Tb1 . O3 . 83.4(2) yes
Cu4 . Tb1 . O3 . 144.4(2) yes
Cu1 . Tb1 . O3 . 38.8(2) yes
Cu3 . Tb1 . O3 . 98.8(2) yes
O5 . Tb1 . O3 . 175.7(3) yes
Cu2 . Tb1 . O4 . 146.0(2) yes
Cu4 . Tb1 . O4 . 83.2(2) yes
Cu1 . Tb1 . O4 . 100.5(2) yes
Cu3 . Tb1 . O4 . 39.1(2) yes
O5 . Tb1 . O4 . 93.5(3) yes
Cu2 . Tb1 . O1 . 31.6(2) yes
Cu4 . Tb1 . O1 . 85.7(2) yes
Cu1 . Tb1 . O1 . 30.6(2) yes
Cu3 . Tb1 . O1 . 85.9(2) yes
O5 . Tb1 . O1 . 115.2(3) yes
Cu2 . Tb1 . O2 . 85.56(19) yes
Cu4 . Tb1 . O2 . 30.8(2) yes
Cu1 . Tb1 . O2 . 86.0(2) yes
Cu3 . Tb1 . O2 . 31.6(2) yes
O5 . Tb1 . O2 . 69.3(3) yes
O6 . Tb1 . Cl4 . 87.5(2) yes
O6 . Tb1 . O3 . 97.3(3) yes
Cl4 . Tb1 . O3 . 88.9(3) yes
O6 . Tb1 . O4 . 175.0(3) yes
Cl4 . Tb1 . O4 . 88.2(3) yes
O3 . Tb1 . O4 . 85.1(3) yes
O6 . Tb1 . O1 . 70.2(3) yes
Cl4 . Tb1 . O1 . 145.5(2) yes
O3 . Tb1 . O1 . 69.0(3) yes
O4 . Tb1 . O1 . 114.8(3) yes
O6 . Tb1 . O2 . 112.5(3) yes
Cl4 . Tb1 . O2 . 146.1(2) yes
O3 . Tb1 . O2 . 113.9(3) yes
O4 . Tb1 . O2 . 70.2(3) yes
O1 . Tb1 . O2 . 68.4(3) yes
Tb3 . Cu9 . Cu10 2_756 63.32(5) yes
Tb3 . Cu9 . O19 . 105.5(3) yes
Cu10 2_756 Cu9 . O19 . 94.9(3) yes
Tb3 . Cu9 . O21 . 44.2(3) yes
Cu10 2_756 Cu9 . O21 . 98.0(3) yes
O19 . Cu9 . O21 . 131.5(4) yes
Tb3 . Cu9 . N13 . 136.4(3) yes
Cu10 2_756 Cu9 . N13 . 152.6(4) yes
O19 . Cu9 . N13 . 95.9(5) yes
O21 . Cu9 . N13 . 93.5(4) yes
Tb3 . Cu9 . O23 . 97.7(2) yes
Cu10 2_756 Cu9 . O23 . 154.7(2) yes
O19 . Cu9 . O23 . 73.3(3) yes
O21 . Cu9 . O23 . 75.4(3) yes
N13 . Cu9 . O23 . 52.5(4) yes
Tb3 . Cu9 . O17 . 39.5(2) yes
Cu10 2_756 Cu9 . O17 . 35.5(3) yes
O19 . Cu9 . O17 . 80.7(4) yes
O21 . Cu9 . O17 . 83.5(4) yes
N13 . Cu9 . O17 . 171.9(5) yes
Tb3 . Cu9 . Cu11 . 69.57(5) yes
Cu10 2_756 Cu9 . Cu11 . 132.47(7) yes
O19 . Cu9 . Cu11 . 91.5(3) yes
O21 . Cu9 . Cu11 . 47.1(3) yes
N13 . Cu9 . Cu11 . 72.3(3) yes
Tb3 . Cu9 . Cl7 . 106.15(14) yes
Cu10 2_756 Cu9 . Cl7 . 51.78(13) yes
O19 . Cu9 . Cl7 . 110.8(3) yes
O21 . Cu9 . Cl7 . 113.9(3) yes
N13 . Cu9 . Cl7 . 100.8(4) yes
O23 . Cu9 . O17 . 119.4(4) yes
O23 . Cu9 . Cu11 . 30.15(19) yes
O17 . Cu9 . Cu11 . 100.3(3) yes
O23 . Cu9 . Cl7 . 153.2(2) yes
O17 . Cu9 . Cl7 . 87.2(3) yes
Cu11 . Cu9 . Cl7 . 157.38(18) yes
Tb3 2_756 Cu10 . Cu9 2_756 62.96(5) yes
Tb3 2_756 Cu10 . Cl7 2_756 105.00(15) yes
Cu9 2_756 Cu10 . Cl7 2_756 50.75(13) yes
Tb3 2_756 Cu10 . O18 . 43.1(3) yes
Cu9 2_756 Cu10 . O18 . 95.3(3) yes
Cl7 2_756 Cu10 . O18 . 111.1(3) yes
Tb3 2_756 Cu10 . O20 . 106.4(3) yes
Cu9 2_756 Cu10 . O20 . 96.2(3) yes
Cl7 2_756 Cu10 . O20 . 111.2(3) yes
O18 . Cu10 . O20 . 133.3(4) yes
Tb3 2_756 Cu10 . O22 . 96.04(18) yes
Cu9 2_756 Cu10 . O22 . 155.8(2) yes
Cl7 2_756 Cu10 . O22 . 153.3(2) yes
O18 . Cu10 . O22 . 73.8(3) yes
O20 . Cu10 . O22 . 77.4(3) yes
Tb3 2_756 Cu10 . N14 . 137.8(4) yes
Cu9 2_756 Cu10 . N14 . 149.8(5) yes
Cl7 2_756 Cu10 . N14 . 99.0(5) yes
O18 . Cu10 . N14 . 95.9(5) yes
O20 . Cu10 . N14 . 96.3(5) yes
Tb3 2_756 Cu10 . O17 2_756 39.2(2) yes
Cu9 2_756 Cu10 . O17 2_756 35.3(3) yes
Cl7 2_756 Cu10 . O17 2_756 86.0(3) yes
O18 . Cu10 . O17 2_756 81.9(4) yes
O20 . Cu10 . O17 2_756 82.1(4) yes
O22 . Cu10 . N14 . 54.4(5) yes
O22 . Cu10 . O17 2_756 120.6(3) yes
N14 . Cu10 . O17 2_756 174.9(5) yes
N15 . Cu12 . O22 . 160.0(5) yes
N15 . Cu12 . O23 . 92.1(5) yes
O22 . Cu12 . O23 . 74.1(4) yes
N15 . Cu12 . N16 . 95.8(5) yes
O22 . Cu12 . N16 . 93.6(5) yes
O23 . Cu12 . N16 . 161.0(5) yes
N15 . Cu12 . C75 . 24.3(5) yes
O22 . Cu12 . C75 . 136.3(4) yes
O23 . Cu12 . C75 . 81.3(4) yes
N16 . Cu12 . C75 . 99.1(5) yes
N15 . Cu12 . Cu11 . 128.9(4) yes
O22 . Cu12 . Cu11 . 36.5(3) yes
O23 . Cu12 . Cu11 . 37.7(3) yes
N16 . Cu12 . Cu11 . 129.2(4) yes
C75 . Cu12 . Cu11 . 112.7(3) yes
N15 . Cu12 . Cl9 . 100.6(4) yes
O22 . Cu12 . Cl9 . 94.8(3) yes
O23 . Cu12 . Cl9 . 94.1(3) yes
N16 . Cu12 . Cl9 . 101.4(4) yes
C75 . Cu12 . Cl9 . 122.8(3) yes
Cu11 . Cu12 . Cl9 . 93.54(13) yes
Cu12 . Cu11 . O24 . 87.1(4) yes
Cu12 . Cu11 . O23 . 37.8(3) yes
O24 . Cu11 . O23 . 89.8(5) yes
Cu12 . Cu11 . N17 . 134.2(4) yes
O24 . Cu11 . N17 . 98.1(5) yes
O23 . Cu11 . N17 . 168.9(5) yes
Cu12 . Cu11 . N18 . 129.3(4) yes
O24 . Cu11 . N18 . 95.8(5) yes
O23 . Cu11 . N18 . 91.5(5) yes
N17 . Cu11 . N18 . 95.5(5) yes
Cu12 . Cu11 . O22 . 37.6(3) yes
O24 . Cu11 . O22 . 89.0(5) yes
O23 . Cu11 . O22 . 75.4(4) yes
N17 . Cu11 . O22 . 96.8(5) yes
N18 . Cu11 . O22 . 166.0(5) yes
Cu12 . Cu11 . O20 . 101.7(2) yes
O24 . Cu11 . O20 . 146.7(4) yes
O23 . Cu11 . O20 . 116.9(4) yes
N17 . Cu11 . O20 . 53.1(4) yes
N18 . Cu11 . O20 . 102.6(5) yes
Cu12 . Cu11 . O21 . 100.75(18) yes
O24 . Cu11 . O21 . 144.5(4) yes
O23 . Cu11 . O21 . 77.0(3) yes
N17 . Cu11 . O21 . 100.5(4) yes
N18 . Cu11 . O21 . 52.7(4) yes
Cu12 . Cu11 . Cu9 . 68.26(6) yes
O24 . Cu11 . Cu9 . 131.9(4) yes
O23 . Cu11 . Cu9 . 45.6(3) yes
N17 . Cu11 . Cu9 . 128.9(4) yes
N18 . Cu11 . Cu9 . 72.9(4) yes
O22 . Cu11 . O20 . 79.8(4) yes
O22 . Cu11 . O21 . 118.2(3) yes
O20 . Cu11 . O21 . 65.8(3) yes
O22 . Cu11 . Cu9 . 94.1(3) yes
O20 . Cu11 . Cu9 . 80.46(19) yes
O21 . Cu11 . Cu9 . 33.30(17) yes
Cu10 2_756 Cl7 . Cu9 . 77.47(15) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.30(2) yes
C1 . N1 . 1.359(18) yes
C1 . H1 . 0.932 no
C2 . C3 . 1.44(3) yes
C2 . H2 . 0.929 no
C3 . C4 . 1.38(3) yes
C3 . H3 . 0.936 no
C4 . C5 . 1.38(2) yes
C4 . H4 . 0.936 no
C5 . N1 . 1.301(19) yes
C5 . O11 . 1.345(17) yes
C6 . C7 . 1.36(2) yes
C6 . N2 . 1.366(18) yes
C6 . H6 . 0.930 no
C7 . C8 . 1.35(3) yes
C7 . H7 . 0.930 no
C8 . C9 . 1.38(2) yes
C8 . H8 . 0.934 no
C9 . C10 . 1.39(2) yes
C9 . H9 . 0.931 no
C10 . N2 . 1.320(19) yes
C10 . O12 . 1.335(17) yes
C11 . C12 . 1.36(2) yes
C11 . N3 . 1.33(2) yes
C11 . H11 . 0.935 no
C12 . C13 . 1.43(3) yes
C12 . H12 . 0.931 no
C13 . C14 . 1.36(3) yes
C13 . H13 . 0.933 no
C14 . C15 . 1.41(2) yes
C14 . H14 . 0.935 no
C15 . N3 . 1.32(2) yes
C15 . O13 . 1.343(19) yes
C16 . C17 . 1.36(3) yes
C16 . N4 . 1.36(2) yes
C16 . H16 . 0.934 no
C17 . C18 . 1.38(3) yes
C17 . H17 . 0.933 no
C18 . C19 . 1.37(3) yes
C18 . H18 . 0.934 no
C19 . C20 . 1.40(2) yes
C19 . H19 . 0.935 no
C20 . N4 . 1.32(2) yes
C20 . O14 . 1.330(18) yes
C21 . C22 . 1.37(3) yes
C21 . N5 . 1.371(17) yes
C21 . H21 . 0.934 no
C22 . C23 . 1.39(3) yes
C22 . H22 . 0.934 no
C23 . C24 . 1.39(2) yes
C23 . H23 . 0.933 no
C24 . C25 . 1.37(2) yes
C24 . H24 . 0.938 no
C25 . N5 . 1.342(18) yes
C25 . O3 . 1.316(17) yes
C26 . C27 . 1.32(3) yes
C26 . N6 . 1.382(18) yes
C26 . H26 . 0.934 no
C27 . C28 . 1.33(3) yes
C27 . H27 . 0.936 no
C28 . C29 . 1.39(2) yes
C28 . H28 . 0.940 no
C29 . C30 . 1.39(2) yes
C29 . H29 . 0.934 no
C30 . N6 . 1.33(2) yes
C30 . O4 . 1.343(17) yes
C31 . C32 . 1.32(3) yes
C31 . N7 . 1.353(19) yes
C31 . H31 . 0.934 no
C32 . C33 . 1.43(3) yes
C32 . H32 . 0.936 no
C33 . C34 . 1.33(3) yes
C33 . H33 . 0.935 no
C34 . C35 . 1.42(2) yes
C34 . H34 . 0.935 no
C35 . N7 . 1.35(2) yes
C35 . O7 . 1.297(16) yes
C36 . C37 . 1.32(3) yes
C36 . N8 . 1.39(2) yes
C36 . H36 . 0.934 no
C37 . C38 . 1.45(3) yes
C37 . H37 . 0.938 no
C38 . C39 . 1.35(3) yes
C38 . H38 . 0.935 no
C39 . C40 . 1.41(2) yes
C39 . H39 . 0.934 no
C40 . N8 . 1.327(18) yes
C40 . O8 . 1.273(16) yes
C41 . C42 . 1.34(2) yes
C41 . N9 . 1.329(18) yes
C41 . H41 . 0.938 no
C42 . C43 . 1.40(2) yes
C42 . H42 . 0.936 no
C43 . C44 . 1.34(2) yes
C43 . H43 . 0.932 no
C44 . C45 . 1.38(2) yes
C44 . H44 . 0.934 no
C45 . N9 . 1.376(18) yes
C45 . O9 . 1.314(16) yes
C46 . C47 . 1.32(3) yes
C46 . N10 . 1.395(18) yes
C46 . H46 . 0.934 no
C47 . C48 . 1.33(3) yes
C47 . H47 . 0.935 no
C48 . C49 . 1.39(2) yes
C48 . H48 . 0.937 no
C49 . C50 . 1.38(2) yes
C49 . H49 . 0.930 no
C50 . N10 . 1.360(19) yes
C50 . O10 . 1.335(15) yes
C51 . C52 . 1.34(3) yes
C51 . N11 . 1.39(2) yes
C51 . H51 . 0.932 no
C52 . C53 . 1.44(3) yes
C52 . H52 . 0.937 no
C53 . C54 . 1.32(3) yes
C53 . H53 . 0.934 no
C54 . C55 . 1.42(2) yes
C54 . H54 . 0.935 no
C55 . N11 . 1.352(19) yes
C55 . O5 . 1.283(17) yes
C56 . C57 . 1.36(2) yes
C56 . N12 . 1.37(2) yes
C56 . H56 . 0.931 no
C57 . C58 . 1.40(3) yes
C57 . H57 . 0.935 no
C58 . C59 . 1.34(2) yes
C58 . H58 . 0.931 no
C59 . C60 . 1.41(2) yes
C59 . H59 . 0.933 no
C60 . N12 . 1.310(18) yes
C60 . O6 . 1.291(15) yes
C61 . C62 . 1.35(2) yes
C61 . N13 . 1.38(2) yes
C61 . H61 . 0.933 no
C62 . C63 . 1.40(3) yes
C62 . H62 . 0.933 no
C63 . C64 . 1.33(2) yes
C63 . H63 . 0.936 no
C64 . C65 . 1.43(2) yes
C64 . H64 . 0.933 no
C65 . N13 . 1.361(19) yes
C65 . O23 . 1.313(16) yes
C66 . C67 . 1.37(3) yes
C66 . N14 . 1.32(2) yes
C66 . H66 . 0.939 no
C67 . C68 . 1.38(3) yes
C67 . H67 . 0.934 no
C68 . C69 . 1.34(3) yes
C68 . H68 . 0.935 no
C69 . C70 . 1.44(2) yes
C69 . H69 . 0.942 no
C70 . N14 . 1.35(2) yes
C70 . O22 . 1.332(18) yes
C71 . C72 . 1.38(2) yes
C71 . N15 . 1.316(19) yes
C71 . H71 . 0.931 no
C72 . C73 . 1.35(3) yes
C72 . H72 . 0.931 no
C73 . C74 . 1.39(2) yes
C73 . H73 . 0.938 no
C74 . C75 . 1.373(19) yes
C74 . H74 . 0.932 no
C75 . N15 . 1.320(19) yes
C75 . O19 . 1.324(15) yes
C75 . Cu12 . 2.878(14) yes
C76 . C77 . 1.39(3) yes
C76 . N16 . 1.37(2) yes
C76 . H76 . 0.937 no
C77 . C78 . 1.40(3) yes
C77 . H77 . 0.930 no
C78 . C79 . 1.30(2) yes
C78 . H78 . 0.938 no
C79 . C80 . 1.39(2) yes
C79 . H79 . 0.940 no
C80 . N16 . 1.33(2) yes
C80 . O18 . 1.336(18) yes
C81 . C82 . 1.35(2) yes
C81 . N17 . 1.373(18) yes
C81 . H81 . 0.940 no
C82 . C83 . 1.41(2) yes
C82 . H82 . 0.942 no
C83 . C84 . 1.37(2) yes
C83 . H83 . 0.936 no
C84 . C85 . 1.36(2) yes
C84 . H84 . 0.942 no
C85 . N17 . 1.367(18) yes
C85 . O20 . 1.320(14) yes
C86 . C87 . 1.32(3) yes
C86 . N18 . 1.37(2) yes
C86 . H86 . 0.933 no
C87 . C88 . 1.43(3) yes
C87 . H87 . 0.943 no
C88 . C89 . 1.42(3) yes
C88 . H88 . 0.934 no
C89 . C90 . 1.36(2) yes
C89 . H89 . 0.931 no
C90 . N18 . 1.367(19) yes
C90 . O21 . 1.325(16) yes
N13 . Cu9 . 1.931(13) yes
N14 . Cu10 . 1.925(13) yes
N15 . Cu12 . 2.037(13) yes
N16 . Cu12 . 1.960(14) yes
N17 . Cu11 . 1.966(12) yes
N18 . Cu11 . 1.951(14) yes
O17 . Tb3 2_756 2.303(9) yes
O17 . Cu10 2_756 1.872(9) yes
O17 . Tb3 . 2.261(8) yes
O17 . Cu9 . 1.864(10) yes
O18 . Tb3 2_756 2.330(10) yes
O18 . Cu10 . 2.136(9) yes
O19 . Tb3 2_756 2.315(10) yes
O19 . Cu9 . 2.144(10) yes
O20 . Tb3 . 2.343(9) yes
O20 . Cu10 . 2.129(10) yes
O20 . Cu11 . 2.830(11) yes
O21 . Tb3 . 2.363(10) yes
O21 . Cu9 . 2.139(9) yes
O21 . Cu11 . 2.852(10) yes
O22 . Cu10 . 2.815(10) yes
O22 . Cu12 . 2.000(9) yes
O22 . Cu11 . 1.947(10) yes
O23 . Cu9 . 2.830(10) yes
O23 . Cu12 . 1.996(10) yes
O23 . Cu11 . 1.990(9) yes
O24 . Cu11 . 2.58(2) yes
O24 . H242 . 0.825 no
O24 . H241 . 0.831 no
Tb3 . Tb3 2_756 3.7557(15) yes
Tb3 . Cu10 2_756 3.3755(19) yes
Tb3 . Cu9 . 3.365(2) yes
Tb3 . Cl8 . 2.631(4) yes
Cl1 . Cu1 . 2.451(4) yes
Cl1 . Cu2 . 2.430(4) yes
Cl2 . Cu3 . 2.420(4) yes
Cl2 . Cu4 . 2.454(4) yes
Cl3 . Tb2 . 2.654(4) yes
Cl4 . Tb1 . 2.643(4) yes
Cl5 . Cu5 . 2.527(5) yes
Cl6 . Cu8 . 2.527(5) yes
N1 . Cu1 . 1.941(13) yes
N2 . Cu3 . 1.925(11) yes
N3 . Cu4 . 1.919(12) yes
N4 . Cu2 . 1.932(12) yes
N5 . Cu5 . 1.979(11) yes
N6 . Cu5 . 1.961(13) yes
N7 . Cu6 . 1.979(13) yes
N8 . Cu6 . 1.951(13) yes
N9 . Cu8 . 1.987(12) yes
N10 . Cu8 . 1.965(13) yes
N11 . Cu7 . 1.948(13) yes
N12 . Cu7 . 1.950(13) yes
O1 . Cu1 . 1.839(9) yes
O1 . Cu2 . 1.882(8) yes
O1 . Tb2 . 2.284(9) yes
O1 . Tb1 . 2.301(9) yes
O2 . Cu3 . 1.861(8) yes
O2 . Cu4 . 1.851(9) yes
O2 . Tb2 . 2.305(8) yes
O2 . Tb1 . 2.298(9) yes
O3 . Cu1 . 2.154(9) yes
O3 . Tb1 . 2.332(9) yes
O4 . Cu3 . 2.148(9) yes
O4 . Tb1 . 2.314(8) yes
O5 . Cu4 . 2.164(10) yes
O5 . Cu7 . 2.824(10) yes
O5 . Tb1 . 2.361(9) yes
O6 . Cu2 . 2.164(9) yes
O6 . Cu7 . 2.826(10) yes
O6 . Tb1 . 2.337(8) yes
O7 . Cu1 . 2.117(10) yes
O7 . Tb2 . 2.366(9) yes
O8 . Cu3 . 2.190(10) yes
O8 . Cu6 . 2.772(10) yes
O8 . Tb2 . 2.329(9) yes
O9 . Cu4 . 2.180(9) yes
O9 . Tb2 . 2.326(9) yes
O10 . Cu2 . 2.078(10) yes
O10 . Tb2 . 2.339(9) yes
O11 . Cu1 . 2.790(9) yes
O11 . Cu5 . 2.018(10) yes
O11 . Cu6 . 1.971(9) yes
O12 . Cu3 . 2.804(10) yes
O12 . Cu5 . 1.999(10) yes
O12 . Cu6 . 1.975(10) yes
O13 . Cu4 . 2.829(10) yes
O13 . Cu7 . 1.960(10) yes
O13 . Cu8 . 2.015(11) yes
O14 . Cu2 . 2.815(11) yes
O14 . Cu7 . 1.991(11) yes
O14 . Cu8 . 2.004(10) yes
O15 . Cu6 . 2.58(2) yes
O15 . H151 . 0.827 no
O15 . H152 . 0.835 no
O16 . Cu7 . 2.61(2) yes
O16 . H162 . 0.839 no
O16 . H161 . 0.831 no
Cu1 . Cu2 . 3.035(3) yes
Cu1 . Cu6 . 3.749(3) yes
Cu1 . Tb2 . 3.3846(19) yes
Cu1 . Tb1 . 3.4009(19) yes
Cu2 . Cu7 . 3.895(3) yes
Cu2 . Cu8 . 3.852(3) yes
Cu2 . Tb2 . 3.3625(19) yes
Cu2 . Tb1 . 3.4063(18) yes
Cu3 . Cu4 . 3.038(3) yes
Cu3 . Cu6 . 3.779(3) yes
Cu3 . Tb2 . 3.4190(19) yes
Cu3 . Tb1 . 3.3739(19) yes
Cu4 . Cu7 . 3.777(3) yes
Cu4 . Tb2 . 3.376(2) yes
Cu4 . Tb1 . 3.4035(19) yes
Cu5 . Cu6 . 3.149(3) yes
Cu7 . Cu8 . 3.149(3) yes
Cu9 . Cu10 2_756 3.045(3) yes
Cu9 . Cu11 . 3.841(3) yes
Cu9 . Cl7 . 2.416(5) yes
Cu10 . Cl7 2_756 2.451(5) yes
Cu12 . Cu11 . 3.151(3) yes
Cu12 . Cl9 . 2.516(5) yes
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 0.000 0.000 2304 279 ' '
2 0.000 0.500 0.500 2303 278 ' '
